REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1gkq_1_B DATA FIRST_RESID 2 DATA SEQUENCE PLLIKNGEII TADSRYKADI YAEGETITRI GQNLEAPPGT EVIDATGKYV DATA SEQUENCE FPGFIDPHVH IYLPFMATFA KDTHETGSKA ALMGGTTTYI EMCCPSRNDD DATA SEQUENCE ALEGYQLWKS KAEGNSYCDY TFHMAVSKFD EKTEGQLREI VADGISSFXI DATA SEQUENCE FLSYKNFFGV DDGEMYQTLR LAKELGVIVT AHCENAELVG RLQQKLLSEG DATA SEQUENCE KTGPEWHEPS RPEAVEAEGT ARFATFLETT GATGYVVHLS CKPALDAAMA DATA SEQUENCE AKARGVPIYI ESVIPHFLLD KTYAERGGVE AMKYIMSPPL RDKRNQKVLW DATA SEQUENCE DALAQGFIDT VGTDHCPFDT EQKLLGKEAF TAIPNGIPAI EDRVNLLYTY DATA SEQUENCE GVSRGRLDIH RFVDAASTKA AKLFGLFPRK GTIAVGSDAD LVVYDPQYRG DATA SEQUENCE TISVKTQHVN NDYNGFEGFE IDGRPSVVTV RGKVAVRDGQ FVGEKGWGKL DATA SEQUENCE LRREPMYF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.287 177.300 -0.022 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.766 31.700 0.110 0.000 0.726 3 L N 1.819 122.987 121.223 -0.093 0.000 2.381 3 L HA 0.876 5.216 4.340 -0.000 0.000 0.268 3 L C -1.863 175.032 176.870 0.041 0.000 0.997 3 L CA -0.734 54.088 54.840 -0.029 0.000 0.818 3 L CB 2.062 44.087 42.059 -0.058 0.000 1.310 3 L HN 0.450 nan 8.230 nan 0.000 0.416 4 L N 5.720 126.999 121.223 0.094 0.000 2.441 4 L HA 0.628 4.968 4.340 -0.000 0.000 0.270 4 L C -1.546 175.364 176.870 0.066 0.000 0.973 4 L CA -0.058 54.866 54.840 0.141 0.000 0.842 4 L CB 1.530 43.694 42.059 0.175 0.000 1.239 4 L HN 0.543 nan 8.230 nan 0.000 0.406 5 I N 5.695 126.296 120.570 0.052 0.000 2.355 5 I HA 0.418 4.588 4.170 -0.000 0.000 0.288 5 I C -0.402 175.728 176.117 0.022 0.000 0.999 5 I CA -0.587 60.726 61.300 0.021 0.000 1.163 5 I CB 1.218 39.222 38.000 0.006 0.000 1.316 5 I HN 0.617 nan 8.210 nan 0.000 0.454 6 K N 5.031 125.438 120.400 0.012 0.000 2.340 6 K HA 0.551 4.871 4.320 -0.000 0.000 0.244 6 K C -0.006 176.590 176.600 -0.006 0.000 0.973 6 K CA -0.765 55.527 56.287 0.009 0.000 0.828 6 K CB 1.334 33.842 32.500 0.013 0.000 1.226 6 K HN 0.464 nan 8.250 nan 0.000 0.437 7 N N -0.969 117.729 118.700 -0.004 0.000 2.741 7 N HA -0.148 4.591 4.740 -0.000 0.000 0.251 7 N C -0.324 175.171 175.510 -0.025 0.000 1.112 7 N CA 1.362 54.406 53.050 -0.010 0.000 0.750 7 N CB -1.462 37.019 38.487 -0.010 0.000 1.119 7 N HN 0.914 nan 8.380 nan 0.000 0.561 8 G N 0.139 108.916 108.800 -0.039 0.000 2.434 8 G HA2 0.456 4.416 3.960 -0.000 0.000 0.330 8 G HA3 0.456 4.416 3.960 -0.000 0.000 0.330 8 G C -0.456 174.397 174.900 -0.079 0.000 1.155 8 G CA -0.453 44.612 45.100 -0.058 0.000 0.917 8 G HN 0.229 nan 8.290 nan 0.000 0.493 9 E N 1.363 121.530 120.200 -0.054 0.000 2.044 9 E HA 0.260 4.610 4.350 -0.000 0.000 0.282 9 E C -0.060 176.454 176.600 -0.145 0.000 1.031 9 E CA -0.460 55.908 56.400 -0.054 0.000 0.824 9 E CB 0.361 30.114 29.700 0.089 0.000 1.076 9 E HN 0.305 nan 8.360 nan 0.000 0.395 10 I N 6.103 126.469 120.570 -0.340 0.000 2.471 10 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 10 I C 0.036 176.003 176.117 -0.249 0.000 1.079 10 I CA -0.052 61.006 61.300 -0.402 0.000 1.398 10 I CB 0.569 38.102 38.000 -0.779 0.000 1.403 10 I HN 0.501 nan 8.210 nan 0.000 0.530 11 I N 6.104 126.616 120.570 -0.096 0.000 2.468 11 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 11 I C 0.194 176.454 176.117 0.238 0.000 1.039 11 I CA -0.320 61.034 61.300 0.090 0.000 1.074 11 I CB 1.944 39.973 38.000 0.048 0.000 1.228 11 I HN 0.616 nan 8.210 nan 0.000 0.436 12 T N 1.669 116.381 114.554 0.263 0.000 2.841 12 T HA 0.614 4.964 4.350 -0.000 0.000 0.276 12 T C 1.097 175.975 174.700 0.296 0.000 1.003 12 T CA -0.077 62.160 62.100 0.229 0.000 0.995 12 T CB 1.761 70.739 68.868 0.184 0.000 1.260 12 T HN 0.464 nan 8.240 nan 0.000 0.581 13 A N 0.485 123.423 122.820 0.196 0.000 2.019 13 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 13 A C 1.450 179.114 177.584 0.132 0.000 1.164 13 A CA 1.754 53.905 52.037 0.191 0.000 0.644 13 A CB -0.816 18.240 19.000 0.094 0.000 0.805 13 A HN 0.939 nan 8.150 nan 0.000 0.449 14 D N -1.547 118.904 120.400 0.084 0.000 2.673 14 D HA 0.183 4.823 4.640 -0.000 0.000 0.278 14 D C -0.228 176.064 176.300 -0.014 0.000 1.393 14 D CA 0.553 54.534 54.000 -0.033 0.000 0.805 14 D CB -0.484 40.313 40.800 -0.004 0.000 1.110 14 D HN 0.315 nan 8.370 nan 0.000 0.476 15 S N -0.800 114.953 115.700 0.088 0.000 2.547 15 S HA 0.716 5.186 4.470 -0.000 0.000 0.270 15 S C -1.040 173.764 174.600 0.340 0.000 1.150 15 S CA -1.075 57.235 58.200 0.183 0.000 0.850 15 S CB 2.659 65.998 63.200 0.232 0.000 1.118 15 S HN 0.234 nan 8.310 nan 0.000 0.461 16 R N 1.105 121.837 120.500 0.387 0.000 2.518 16 R HA 0.588 4.928 4.340 -0.000 0.000 0.287 16 R C -2.046 174.486 176.300 0.387 0.000 1.135 16 R CA -0.544 55.758 56.100 0.336 0.000 0.967 16 R CB 0.986 31.472 30.300 0.310 0.000 1.212 16 R HN 0.967 nan 8.270 nan 0.000 0.422 17 Y N -0.069 120.277 120.300 0.076 0.000 2.750 17 Y HA 0.477 5.027 4.550 -0.000 0.000 0.335 17 Y C -1.881 174.051 175.900 0.053 0.000 1.252 17 Y CA -1.434 56.702 58.100 0.059 0.000 1.064 17 Y CB 1.064 39.553 38.460 0.048 0.000 1.321 17 Y HN 0.277 nan 8.280 nan 0.000 0.451 18 K N 1.444 121.909 120.400 0.109 0.000 2.274 18 K HA 0.923 5.242 4.320 -0.000 0.000 0.262 18 K C -1.005 175.662 176.600 0.112 0.000 0.961 18 K CA -0.567 55.731 56.287 0.019 0.000 0.833 18 K CB 1.910 34.437 32.500 0.044 0.000 1.102 18 K HN 1.008 nan 8.250 nan 0.000 0.436 19 A N 2.451 125.299 122.820 0.046 0.000 2.483 19 A HA 0.391 4.711 4.320 -0.000 0.000 0.294 19 A C -1.866 175.753 177.584 0.058 0.000 1.077 19 A CA -0.964 51.144 52.037 0.118 0.000 0.633 19 A CB 0.962 20.142 19.000 0.300 0.000 1.318 19 A HN 0.594 nan 8.150 nan 0.000 0.455 20 D N 0.196 120.643 120.400 0.079 0.000 2.217 20 D HA 0.644 5.284 4.640 -0.000 0.000 0.248 20 D C -0.705 175.650 176.300 0.093 0.000 1.008 20 D CA 0.141 54.180 54.000 0.064 0.000 0.914 20 D CB 1.598 42.433 40.800 0.058 0.000 1.182 20 D HN 0.451 nan 8.370 nan 0.000 0.451 21 I N 1.562 122.183 120.570 0.085 0.000 2.406 21 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 21 I C -1.134 175.069 176.117 0.144 0.000 0.999 21 I CA -1.003 60.355 61.300 0.098 0.000 1.124 21 I CB 1.412 39.441 38.000 0.050 0.000 1.289 21 I HN 0.229 nan 8.210 nan 0.000 0.441 22 Y N 6.426 126.737 120.300 0.018 0.000 2.350 22 Y HA 0.747 5.297 4.550 -0.000 0.000 0.338 22 Y C -0.742 175.165 175.900 0.012 0.000 0.961 22 Y CA -1.013 57.094 58.100 0.012 0.000 1.100 22 Y CB 1.684 40.151 38.460 0.011 0.000 1.179 22 Y HN 0.573 nan 8.280 nan 0.000 0.454 23 A N 5.758 128.203 122.820 -0.624 0.000 2.310 23 A HA 0.346 4.666 4.320 -0.000 0.000 0.304 23 A C 0.681 177.795 177.584 -0.783 0.000 1.231 23 A CA -0.486 51.229 52.037 -0.536 0.000 0.799 23 A CB 0.709 19.570 19.000 -0.232 0.000 1.162 23 A HN 1.009 nan 8.150 nan 0.000 0.486 24 E N 2.707 122.464 120.200 -0.738 0.000 2.047 24 E HA -0.002 4.348 4.350 -0.000 0.000 0.191 24 E C 1.180 177.667 176.600 -0.190 0.000 0.987 24 E CA 1.716 57.856 56.400 -0.432 0.000 0.799 24 E CB 0.053 29.668 29.700 -0.141 0.000 0.752 24 E HN 0.776 nan 8.360 nan 0.000 0.449 25 G N -0.447 108.271 108.800 -0.137 0.000 3.267 25 G HA2 0.078 4.038 3.960 -0.000 0.000 0.200 25 G HA3 0.078 4.038 3.960 -0.000 0.000 0.200 25 G C 0.561 175.448 174.900 -0.022 0.000 1.603 25 G CA -0.011 45.059 45.100 -0.051 0.000 0.753 25 G HN 0.131 nan 8.290 nan 0.000 0.755 26 E N -0.002 120.205 120.200 0.013 0.000 2.318 26 E HA 0.114 4.464 4.350 -0.000 0.000 0.193 26 E C 0.757 177.352 176.600 -0.008 0.000 0.998 26 E CA 0.776 57.202 56.400 0.042 0.000 0.859 26 E CB 0.351 30.079 29.700 0.048 0.000 0.812 26 E HN 0.439 nan 8.360 nan 0.000 0.492 27 T N -1.742 112.787 114.554 -0.041 0.000 2.942 27 T HA 0.498 4.848 4.350 -0.000 0.000 0.289 27 T C 0.172 174.827 174.700 -0.074 0.000 1.044 27 T CA -0.850 61.218 62.100 -0.054 0.000 1.023 27 T CB 1.491 70.327 68.868 -0.054 0.000 1.123 27 T HN -0.107 nan 8.240 nan 0.000 0.512 28 I N 2.567 123.100 120.570 -0.060 0.000 2.517 28 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 28 I C 1.326 177.418 176.117 -0.041 0.000 1.106 28 I CA -0.198 61.069 61.300 -0.055 0.000 1.402 28 I CB 0.799 38.786 38.000 -0.021 0.000 1.399 28 I HN 0.855 nan 8.210 nan 0.000 0.535 29 T N 5.863 120.386 114.554 -0.052 0.000 2.901 29 T HA 0.035 4.385 4.350 -0.000 0.000 0.252 29 T C 0.574 175.326 174.700 0.086 0.000 1.035 29 T CA 0.635 62.745 62.100 0.018 0.000 1.142 29 T CB 0.078 68.968 68.868 0.036 0.000 0.869 29 T HN 0.704 nan 8.240 nan 0.000 0.442 30 R N -0.274 120.309 120.500 0.139 0.000 2.692 30 R HA 0.680 5.020 4.340 -0.000 0.000 0.269 30 R C -2.242 174.137 176.300 0.132 0.000 1.030 30 R CA -0.865 55.311 56.100 0.127 0.000 0.882 30 R CB 0.923 31.303 30.300 0.133 0.000 1.250 30 R HN 0.109 nan 8.270 nan 0.000 0.465 31 I N 0.688 121.320 120.570 0.102 0.000 2.582 31 I HA 0.782 4.951 4.170 -0.000 0.000 0.292 31 I C -0.229 175.947 176.117 0.097 0.000 1.066 31 I CA -0.675 60.696 61.300 0.119 0.000 1.053 31 I CB 2.458 40.546 38.000 0.146 0.000 1.241 31 I HN 1.017 nan 8.210 nan 0.000 0.421 32 G N 4.207 113.071 108.800 0.106 0.000 2.342 32 G HA2 0.322 4.282 3.960 -0.000 0.000 0.297 32 G HA3 0.322 4.282 3.960 -0.000 0.000 0.297 32 G C -2.092 172.855 174.900 0.078 0.000 1.313 32 G CA -0.726 44.421 45.100 0.078 0.000 0.830 32 G HN 0.447 nan 8.290 nan 0.000 0.506 33 Q N 0.715 120.550 119.800 0.058 0.000 2.230 33 Q HA 0.371 4.710 4.340 -0.000 0.000 0.253 33 Q C -0.405 175.611 176.000 0.027 0.000 0.919 33 Q CA -0.815 55.018 55.803 0.050 0.000 0.908 33 Q CB 1.184 29.951 28.738 0.048 0.000 1.245 33 Q HN 0.553 nan 8.270 nan 0.000 0.437 34 N N 1.515 120.228 118.700 0.021 0.000 2.671 34 N HA -0.196 4.544 4.740 -0.000 0.000 0.261 34 N C -1.086 174.419 175.510 -0.008 0.000 1.053 34 N CA 0.685 53.738 53.050 0.005 0.000 0.732 34 N CB -1.151 37.337 38.487 0.002 0.000 0.887 34 N HN 0.548 nan 8.380 nan 0.000 0.546 35 L N 0.579 121.796 121.223 -0.010 0.000 2.395 35 L HA 0.208 4.548 4.340 -0.000 0.000 0.269 35 L C 1.078 177.900 176.870 -0.079 0.000 1.133 35 L CA -0.096 54.718 54.840 -0.043 0.000 0.812 35 L CB 0.722 42.762 42.059 -0.030 0.000 1.125 35 L HN 0.078 nan 8.230 nan 0.000 0.452 36 E N 2.195 122.322 120.200 -0.123 0.000 2.109 36 E HA 0.441 4.791 4.350 -0.000 0.000 0.278 36 E C -0.714 175.742 176.600 -0.240 0.000 0.954 36 E CA -0.564 55.756 56.400 -0.133 0.000 0.779 36 E CB 1.774 31.414 29.700 -0.100 0.000 1.093 36 E HN 0.628 nan 8.360 nan 0.000 0.401 37 A N 5.268 127.960 122.820 -0.213 0.000 2.309 37 A HA 0.471 4.791 4.320 -0.000 0.000 0.298 37 A C -1.997 175.502 177.584 -0.141 0.000 1.165 37 A CA -1.396 50.468 52.037 -0.287 0.000 0.821 37 A CB 0.151 19.094 19.000 -0.094 0.000 1.102 37 A HN 0.417 nan 8.150 nan 0.000 0.500 38 P HA 0.129 nan 4.420 nan 0.000 0.269 38 P C -2.647 174.651 177.300 -0.004 0.000 1.211 38 P CA -0.696 62.381 63.100 -0.039 0.000 0.781 38 P CB -0.425 31.278 31.700 0.004 0.000 0.877 39 P HA 0.021 nan 4.420 nan 0.000 0.268 39 P C 0.871 178.180 177.300 0.014 0.000 1.205 39 P CA 0.896 63.997 63.100 0.002 0.000 0.771 39 P CB 0.220 31.919 31.700 -0.003 0.000 0.858 40 G N 1.554 110.362 108.800 0.013 0.000 2.232 40 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 40 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 40 G C 0.319 175.234 174.900 0.024 0.000 0.996 40 G CA 0.071 45.179 45.100 0.014 0.000 0.626 40 G HN 0.661 nan 8.290 nan 0.000 0.509 41 T N 1.410 115.991 114.554 0.046 0.000 2.934 41 T HA 0.368 4.718 4.350 -0.000 0.000 0.306 41 T C 0.410 175.135 174.700 0.043 0.000 1.042 41 T CA 0.787 62.932 62.100 0.074 0.000 1.145 41 T CB 1.367 70.316 68.868 0.134 0.000 0.982 41 T HN 0.521 nan 8.240 nan 0.000 0.544 42 E N 2.934 123.152 120.200 0.030 0.000 2.223 42 E HA 0.299 4.649 4.350 -0.000 0.000 0.282 42 E C -0.986 175.625 176.600 0.020 0.000 1.046 42 E CA -0.552 55.853 56.400 0.008 0.000 0.857 42 E CB 0.446 30.137 29.700 -0.016 0.000 1.055 42 E HN 0.292 nan 8.360 nan 0.000 0.409 43 V N 6.722 126.643 119.914 0.013 0.000 2.394 43 V HA 0.288 4.408 4.120 -0.000 0.000 0.282 43 V C -0.066 176.028 176.094 0.001 0.000 1.031 43 V CA -0.764 61.545 62.300 0.015 0.000 0.881 43 V CB 1.246 33.077 31.823 0.013 0.000 0.982 43 V HN 0.670 nan 8.190 nan 0.000 0.451 44 I N 3.590 124.161 120.570 0.002 0.000 2.378 44 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 44 I C -0.281 175.831 176.117 -0.009 0.000 0.992 44 I CA -0.411 60.884 61.300 -0.009 0.000 1.154 44 I CB 1.661 39.654 38.000 -0.011 0.000 1.315 44 I HN 0.634 nan 8.210 nan 0.000 0.448 45 D N 5.103 125.493 120.400 -0.015 0.000 2.313 45 D HA 0.479 5.119 4.640 -0.000 0.000 0.239 45 D C 0.478 176.761 176.300 -0.027 0.000 1.142 45 D CA -0.192 53.797 54.000 -0.018 0.000 0.847 45 D CB 1.401 42.191 40.800 -0.018 0.000 1.082 45 D HN 0.632 nan 8.370 nan 0.000 0.480 46 A N 3.356 126.158 122.820 -0.030 0.000 2.507 46 A HA 0.189 4.509 4.320 -0.000 0.000 0.270 46 A C 0.721 178.274 177.584 -0.052 0.000 1.318 46 A CA -0.417 51.594 52.037 -0.044 0.000 0.924 46 A CB -0.268 18.705 19.000 -0.045 0.000 1.061 46 A HN 0.519 nan 8.150 nan 0.000 0.516 47 T N 0.716 115.245 114.554 -0.043 0.000 2.866 47 T HA 0.357 4.707 4.350 -0.000 0.000 0.293 47 T C 1.442 176.105 174.700 -0.062 0.000 1.005 47 T CA 1.456 63.530 62.100 -0.043 0.000 1.162 47 T CB 0.340 69.190 68.868 -0.031 0.000 0.968 47 T HN 1.432 nan 8.240 nan 0.000 0.530 48 G N 2.869 111.627 108.800 -0.070 0.000 2.155 48 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 48 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 48 G C 0.031 174.824 174.900 -0.179 0.000 0.983 48 G CA 0.346 45.385 45.100 -0.102 0.000 0.676 48 G HN 0.677 nan 8.290 nan 0.000 0.528 49 K N -1.141 119.154 120.400 -0.174 0.000 2.400 49 K HA 0.644 4.964 4.320 -0.000 0.000 0.246 49 K C -0.872 175.612 176.600 -0.193 0.000 0.995 49 K CA -1.056 55.084 56.287 -0.244 0.000 0.840 49 K CB 1.406 33.815 32.500 -0.152 0.000 1.293 49 K HN 0.023 nan 8.250 nan 0.000 0.445 50 Y N 0.036 120.225 120.300 -0.186 0.000 2.335 50 Y HA 0.337 4.887 4.550 -0.000 0.000 0.323 50 Y C 0.097 175.732 175.900 -0.441 0.000 1.224 50 Y CA -1.084 56.777 58.100 -0.399 0.000 1.241 50 Y CB 1.216 39.236 38.460 -0.734 0.000 1.235 50 Y HN 0.069 nan 8.280 nan 0.000 0.492 51 V N 4.755 124.495 119.914 -0.289 0.000 2.349 51 V HA 0.342 4.462 4.120 -0.000 0.000 0.284 51 V C -0.778 175.183 176.094 -0.222 0.000 1.014 51 V CA -0.830 61.348 62.300 -0.202 0.000 0.826 51 V CB -0.054 31.696 31.823 -0.123 0.000 1.009 51 V HN 0.448 nan 8.190 nan 0.000 0.431 52 F N 5.224 125.178 119.950 0.007 0.000 2.450 52 F HA 0.702 5.229 4.527 -0.000 0.000 0.328 52 F C -2.143 173.506 175.800 -0.253 0.000 1.068 52 F CA -2.866 55.056 58.000 -0.129 0.000 1.007 52 F CB 1.050 39.944 39.000 -0.177 0.000 1.251 52 F HN 0.255 nan 8.300 nan 0.000 0.492 53 P HA 0.220 nan 4.420 nan 0.000 0.277 53 P C -0.375 176.668 177.300 -0.428 0.000 1.240 53 P CA -0.431 62.547 63.100 -0.204 0.000 0.798 53 P CB 0.576 32.174 31.700 -0.170 0.000 0.979 54 G N 1.720 110.377 108.800 -0.239 0.000 2.305 54 G HA2 0.131 4.091 3.960 -0.000 0.000 0.243 54 G HA3 0.131 4.091 3.960 -0.000 0.000 0.243 54 G C -0.553 174.175 174.900 -0.287 0.000 1.288 54 G CA -0.127 44.856 45.100 -0.196 0.000 0.901 54 G HN 0.243 nan 8.290 nan 0.000 0.516 55 F N 0.625 120.579 119.950 0.008 0.000 2.410 55 F HA 0.450 4.977 4.527 -0.000 0.000 0.334 55 F C 0.982 176.785 175.800 0.006 0.000 1.134 55 F CA -0.158 57.818 58.000 -0.040 0.000 1.227 55 F CB 1.077 40.028 39.000 -0.082 0.000 1.194 55 F HN 0.180 nan 8.300 nan 0.000 0.571 56 I N 1.918 122.609 120.570 0.200 0.000 2.436 56 I HA 0.198 4.368 4.170 -0.000 0.000 0.289 56 I C -0.978 175.234 176.117 0.158 0.000 1.010 56 I CA -0.752 60.637 61.300 0.148 0.000 1.098 56 I CB 1.738 39.803 38.000 0.108 0.000 1.266 56 I HN 0.401 nan 8.210 nan 0.000 0.434 57 D N 8.898 129.396 120.400 0.162 0.000 2.412 57 D HA 0.252 4.892 4.640 -0.000 0.000 0.224 57 D C -1.807 174.597 176.300 0.173 0.000 1.093 57 D CA -2.069 52.029 54.000 0.164 0.000 0.850 57 D CB 1.946 42.833 40.800 0.146 0.000 1.046 57 D HN 0.252 nan 8.370 nan 0.000 0.507 58 P HA -0.017 nan 4.420 nan 0.000 0.249 58 P C -0.363 177.072 177.300 0.224 0.000 1.229 58 P CA 0.301 63.500 63.100 0.165 0.000 0.788 58 P CB -0.011 31.878 31.700 0.314 0.000 1.072 59 H N -0.400 118.742 119.070 0.119 0.000 3.021 59 H HA 0.396 4.952 4.556 -0.000 0.000 0.293 59 H C -1.094 174.268 175.328 0.057 0.000 1.244 59 H CA -0.683 55.419 56.048 0.090 0.000 1.596 59 H CB 1.135 30.975 29.762 0.130 0.000 1.720 59 H HN -0.191 nan 8.280 nan 0.000 0.537 60 V N 1.146 121.184 119.914 0.205 0.000 3.102 60 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 60 V C -1.117 174.931 176.094 -0.077 0.000 1.135 60 V CA -0.795 61.572 62.300 0.112 0.000 1.022 60 V CB 2.571 34.451 31.823 0.096 0.000 1.056 60 V HN 0.676 nan 8.190 nan 0.000 0.436 61 H N 3.090 122.290 119.070 0.217 0.000 2.800 61 H HA 0.556 5.112 4.556 -0.000 0.000 0.322 61 H C -0.217 175.176 175.328 0.110 0.000 0.979 61 H CA -0.458 55.700 56.048 0.183 0.000 1.277 61 H CB 1.984 31.804 29.762 0.098 0.000 1.484 61 H HN 0.550 nan 8.280 nan 0.000 0.512 62 I N 1.400 122.107 120.570 0.227 0.000 3.325 62 I HA -0.068 4.102 4.170 -0.000 0.000 0.237 62 I C 0.590 176.793 176.117 0.144 0.000 1.068 62 I CA 0.367 61.684 61.300 0.028 0.000 1.511 62 I CB -0.483 37.296 38.000 -0.368 0.000 1.409 62 I HN 0.370 nan 8.210 nan 0.000 0.464 63 Y N 3.327 123.724 120.300 0.161 0.000 2.404 63 Y HA 0.525 5.075 4.550 -0.000 0.000 0.344 63 Y C -0.813 175.254 175.900 0.277 0.000 0.995 63 Y CA -1.227 56.919 58.100 0.077 0.000 1.201 63 Y CB 0.715 38.995 38.460 -0.300 0.000 1.151 63 Y HN 0.090 nan 8.280 nan 0.000 0.517 64 L N 10.116 131.143 121.223 -0.326 0.000 2.611 64 L HA 0.565 4.905 4.340 -0.000 0.000 0.263 64 L C -3.102 173.600 176.870 -0.281 0.000 0.969 64 L CA -1.874 52.876 54.840 -0.150 0.000 0.894 64 L CB 2.086 44.195 42.059 0.083 0.000 1.229 64 L HN 0.407 nan 8.230 nan 0.000 0.416 65 P HA 0.414 nan 4.420 nan 0.000 0.288 65 P C -1.605 175.638 177.300 -0.096 0.000 1.363 65 P CA 0.095 62.795 63.100 -0.667 0.000 0.837 65 P CB 0.296 31.706 31.700 -0.483 0.000 0.981 66 F N 3.574 123.328 119.950 -0.327 0.000 2.608 66 F HA 0.404 4.931 4.527 -0.000 0.000 0.309 66 F C -0.031 175.563 175.800 -0.344 0.000 1.103 66 F CA -1.118 56.727 58.000 -0.259 0.000 0.954 66 F CB 1.424 40.381 39.000 -0.072 0.000 1.267 66 F HN 0.150 nan 8.300 nan 0.000 0.444 67 M N 5.448 124.325 119.600 -1.205 0.000 2.303 67 M HA -0.213 4.267 4.480 -0.000 0.000 0.189 67 M C 0.683 176.639 176.300 -0.574 0.000 0.688 67 M CA 1.129 55.820 55.300 -1.016 0.000 0.479 67 M CB -1.495 30.428 32.600 -1.127 0.000 1.094 67 M HN 1.496 nan 8.290 nan 0.000 0.907 68 A N -2.352 120.194 122.820 -0.456 0.000 3.153 68 A HA -0.206 4.114 4.320 -0.000 0.000 0.265 68 A C 0.516 177.997 177.584 -0.173 0.000 1.212 68 A CA 2.173 54.048 52.037 -0.271 0.000 1.018 68 A CB -1.321 17.540 19.000 -0.232 0.000 1.130 68 A HN 0.891 nan 8.150 nan 0.000 0.873 69 T N -2.815 111.608 114.554 -0.219 0.000 2.626 69 T HA 0.717 5.067 4.350 -0.000 0.000 0.299 69 T C -1.633 172.961 174.700 -0.176 0.000 1.181 69 T CA -0.022 62.067 62.100 -0.017 0.000 1.053 69 T CB 0.666 69.571 68.868 0.061 0.000 1.566 69 T HN 0.788 nan 8.240 nan 0.000 0.486 70 F N 1.268 121.323 119.950 0.175 0.000 2.540 70 F HA 0.773 5.300 4.527 -0.000 0.000 0.317 70 F C 0.688 176.591 175.800 0.173 0.000 1.104 70 F CA -1.033 57.059 58.000 0.153 0.000 0.913 70 F CB 1.523 40.570 39.000 0.077 0.000 1.170 70 F HN 0.730 nan 8.300 nan 0.000 0.450 71 A N 3.024 125.914 122.820 0.117 0.000 2.483 71 A HA 0.228 4.548 4.320 -0.000 0.000 0.238 71 A C 1.332 178.865 177.584 -0.086 0.000 1.070 71 A CA -0.304 51.559 52.037 -0.290 0.000 0.770 71 A CB 0.404 19.219 19.000 -0.309 0.000 1.008 71 A HN 0.771 nan 8.150 nan 0.000 0.497 72 K N 0.870 121.169 120.400 -0.168 0.000 2.155 72 K HA -0.036 4.284 4.320 -0.000 0.000 0.203 72 K C 0.131 176.719 176.600 -0.019 0.000 1.052 72 K CA 0.780 57.042 56.287 -0.042 0.000 0.948 72 K CB -0.212 32.264 32.500 -0.039 0.000 0.728 72 K HN 0.740 nan 8.250 nan 0.000 0.448 73 D N 1.229 121.604 120.400 -0.041 0.000 2.344 73 D HA 0.054 4.694 4.640 -0.000 0.000 0.244 73 D C 0.428 176.725 176.300 -0.005 0.000 1.134 73 D CA 0.339 54.335 54.000 -0.007 0.000 0.930 73 D CB 1.205 42.020 40.800 0.026 0.000 1.175 73 D HN 0.159 nan 8.370 nan 0.000 0.437 74 T N -1.915 112.634 114.554 -0.008 0.000 2.940 74 T HA 0.286 4.636 4.350 -0.000 0.000 0.288 74 T C 0.986 175.654 174.700 -0.052 0.000 1.045 74 T CA -0.566 61.544 62.100 0.016 0.000 1.018 74 T CB 0.901 69.799 68.868 0.050 0.000 1.151 74 T HN 0.245 nan 8.240 nan 0.000 0.529 75 H N -0.676 118.391 119.070 -0.005 0.000 2.489 75 H HA 0.057 4.613 4.556 -0.000 0.000 0.293 75 H C 2.077 177.387 175.328 -0.030 0.000 1.066 75 H CA 1.720 57.752 56.048 -0.026 0.000 1.305 75 H CB 0.161 29.890 29.762 -0.055 0.000 1.386 75 H HN 0.836 nan 8.280 nan 0.000 0.551 76 E N 0.013 120.251 120.200 0.062 0.000 2.021 76 E HA -0.139 4.211 4.350 -0.000 0.000 0.189 76 E C 2.167 178.846 176.600 0.131 0.000 0.980 76 E CA 1.592 58.015 56.400 0.038 0.000 0.803 76 E CB 0.146 29.861 29.700 0.025 0.000 0.766 76 E HN 0.555 nan 8.360 nan 0.000 0.449 77 T N -2.048 112.545 114.554 0.064 0.000 2.867 77 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 77 T C 1.928 176.615 174.700 -0.022 0.000 1.057 77 T CA 1.023 63.140 62.100 0.030 0.000 1.136 77 T CB -0.562 68.317 68.868 0.019 0.000 0.874 77 T HN 0.229 nan 8.240 nan 0.000 0.466 78 G N 1.821 110.583 108.800 -0.062 0.000 2.404 78 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.215 78 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.215 78 G C 2.010 176.788 174.900 -0.203 0.000 1.174 78 G CA 1.277 46.273 45.100 -0.173 0.000 0.780 78 G HN 0.707 nan 8.290 nan 0.000 0.537 79 S N 0.452 116.105 115.700 -0.079 0.000 2.399 79 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 79 S C 2.074 176.760 174.600 0.144 0.000 1.022 79 S CA 1.703 59.972 58.200 0.115 0.000 0.983 79 S CB -0.210 63.212 63.200 0.370 0.000 0.803 79 S HN 0.477 nan 8.310 nan 0.000 0.480 80 K N 1.761 122.200 120.400 0.066 0.000 2.025 80 K HA 0.044 4.364 4.320 -0.000 0.000 0.207 80 K C 2.361 178.759 176.600 -0.337 0.000 1.049 80 K CA 1.112 57.185 56.287 -0.355 0.000 0.933 80 K CB -0.669 31.445 32.500 -0.642 0.000 0.714 80 K HN 0.407 nan 8.250 nan 0.000 0.438 81 A N 1.102 123.796 122.820 -0.209 0.000 1.933 81 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 81 A C 2.316 179.818 177.584 -0.137 0.000 1.175 81 A CA 1.881 53.819 52.037 -0.165 0.000 0.628 81 A CB -0.805 18.131 19.000 -0.106 0.000 0.814 81 A HN 0.511 nan 8.150 nan 0.000 0.444 82 A N -0.143 122.608 122.820 -0.115 0.000 1.858 82 A HA -0.076 4.244 4.320 -0.000 0.000 0.216 82 A C 2.185 179.792 177.584 0.039 0.000 1.190 82 A CA 1.553 53.563 52.037 -0.045 0.000 0.617 82 A CB -0.690 18.305 19.000 -0.007 0.000 0.827 82 A HN 0.470 nan 8.150 nan 0.000 0.443 83 L N -0.975 120.295 121.223 0.078 0.000 2.042 83 L HA -0.235 4.104 4.340 -0.000 0.000 0.210 83 L C 2.789 179.709 176.870 0.084 0.000 1.076 83 L CA 1.268 56.192 54.840 0.140 0.000 0.749 83 L CB -0.491 41.722 42.059 0.258 0.000 0.893 83 L HN 0.345 nan 8.230 nan 0.000 0.432 84 M N -0.616 118.968 119.600 -0.027 0.000 2.202 84 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 84 M C 2.122 178.412 176.300 -0.018 0.000 1.063 84 M CA 1.686 56.933 55.300 -0.088 0.000 1.097 84 M CB -1.582 30.810 32.600 -0.346 0.000 1.382 84 M HN 0.318 nan 8.290 nan 0.000 0.413 85 G N -1.516 107.290 108.800 0.010 0.000 2.985 85 G HA2 0.302 4.262 3.960 -0.000 0.000 0.209 85 G HA3 0.302 4.262 3.960 -0.000 0.000 0.209 85 G C 1.150 176.127 174.900 0.128 0.000 1.165 85 G CA 0.625 45.756 45.100 0.052 0.000 0.776 85 G HN 0.636 nan 8.290 nan 0.000 0.541 86 G N -1.019 107.886 108.800 0.174 0.000 2.179 86 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.220 86 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.220 86 G C 0.292 175.399 174.900 0.344 0.000 0.990 86 G CA 0.231 45.514 45.100 0.306 0.000 0.646 86 G HN 0.536 nan 8.290 nan 0.000 0.517 87 T N 1.757 116.449 114.554 0.229 0.000 2.728 87 T HA 0.489 4.839 4.350 -0.000 0.000 0.296 87 T C 1.496 176.320 174.700 0.207 0.000 0.940 87 T CA 0.612 62.848 62.100 0.227 0.000 1.013 87 T CB 1.310 70.274 68.868 0.161 0.000 0.912 87 T HN 0.603 nan 8.240 nan 0.000 0.484 88 T N -0.270 114.394 114.554 0.183 0.000 3.022 88 T HA 0.206 4.556 4.350 -0.000 0.000 0.250 88 T C 0.633 175.412 174.700 0.133 0.000 1.060 88 T CA -0.113 62.082 62.100 0.158 0.000 1.013 88 T CB 0.302 69.234 68.868 0.107 0.000 0.982 88 T HN 0.477 nan 8.240 nan 0.000 0.508 89 T N 2.039 116.668 114.554 0.125 0.000 2.952 89 T HA 0.583 4.933 4.350 -0.000 0.000 0.305 89 T C -1.830 172.933 174.700 0.106 0.000 1.064 89 T CA -0.852 61.269 62.100 0.035 0.000 1.008 89 T CB 1.601 70.449 68.868 -0.032 0.000 1.078 89 T HN 0.441 nan 8.240 nan 0.000 0.459 90 Y N 0.686 121.005 120.300 0.031 0.000 2.512 90 Y HA 0.863 5.413 4.550 -0.000 0.000 0.348 90 Y C -1.330 174.533 175.900 -0.062 0.000 0.990 90 Y CA -1.660 56.444 58.100 0.006 0.000 1.033 90 Y CB 1.099 39.571 38.460 0.020 0.000 1.259 90 Y HN 0.495 nan 8.280 nan 0.000 0.461 91 I N 2.937 123.521 120.570 0.023 0.000 2.355 91 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 91 I C -0.488 175.601 176.117 -0.048 0.000 0.999 91 I CA -0.685 60.477 61.300 -0.230 0.000 1.163 91 I CB 1.740 39.400 38.000 -0.566 0.000 1.316 91 I HN 0.772 nan 8.210 nan 0.000 0.454 92 E N 6.891 127.109 120.200 0.030 0.000 2.231 92 E HA 0.364 4.714 4.350 -0.000 0.000 0.277 92 E C -0.774 175.935 176.600 0.181 0.000 0.999 92 E CA -0.884 55.646 56.400 0.218 0.000 0.827 92 E CB 1.162 31.164 29.700 0.503 0.000 1.101 92 E HN 0.412 nan 8.360 nan 0.000 0.393 93 M N 3.642 123.275 119.600 0.056 0.000 2.156 93 M HA 0.106 4.586 4.480 -0.000 0.000 0.345 93 M C -0.419 175.789 176.300 -0.154 0.000 1.398 93 M CA -0.357 54.931 55.300 -0.019 0.000 1.148 93 M CB 0.029 32.575 32.600 -0.092 0.000 1.663 93 M HN 0.545 nan 8.290 nan 0.000 0.464 94 C N 5.682 124.767 119.300 -0.359 0.000 2.416 94 C HA 0.307 4.766 4.460 -0.000 0.000 0.355 94 C C 0.487 174.929 174.990 -0.914 0.000 1.211 94 C CA -0.334 58.003 59.018 -1.135 0.000 1.699 94 C CB -1.231 26.068 27.740 -0.736 0.000 2.310 94 C HN 0.890 nan 8.230 nan 0.000 0.539 95 C N 9.287 127.883 119.300 -1.173 0.000 2.627 95 C HA 0.324 4.784 4.460 -0.000 0.000 0.369 95 C C -1.907 173.096 174.990 0.022 0.000 1.246 95 C CA -1.023 57.751 59.018 -0.406 0.000 1.663 95 C CB -1.174 26.470 27.740 -0.160 0.000 1.778 95 C HN 0.782 nan 8.230 nan 0.000 0.516 96 P HA 0.185 nan 4.420 nan 0.000 0.275 96 P C 0.235 177.631 177.300 0.160 0.000 1.227 96 P CA 0.666 63.893 63.100 0.212 0.000 0.781 96 P CB 1.173 32.967 31.700 0.156 0.000 0.906 97 S N 2.546 118.207 115.700 -0.064 0.000 2.640 97 S HA 0.181 4.651 4.470 -0.000 0.000 0.262 97 S C 1.492 175.926 174.600 -0.277 0.000 1.232 97 S CA -0.507 57.390 58.200 -0.505 0.000 0.988 97 S CB 0.608 62.957 63.200 -1.418 0.000 1.034 97 S HN 0.506 nan 8.310 nan 0.000 0.569 98 R N 0.609 120.910 120.500 -0.333 0.000 2.127 98 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 98 R C 1.045 177.277 176.300 -0.113 0.000 1.134 98 R CA 1.643 57.655 56.100 -0.146 0.000 0.975 98 R CB -0.517 29.718 30.300 -0.108 0.000 0.865 98 R HN 0.705 nan 8.270 nan 0.000 0.447 99 N N 0.722 119.332 118.700 -0.151 0.000 2.461 99 N HA -0.030 4.710 4.740 -0.000 0.000 0.188 99 N C -0.619 174.863 175.510 -0.048 0.000 1.134 99 N CA 0.511 53.513 53.050 -0.080 0.000 0.878 99 N CB 0.217 38.663 38.487 -0.069 0.000 0.972 99 N HN 0.247 nan 8.380 nan 0.000 0.456 100 D N 0.666 121.036 120.400 -0.050 0.000 2.277 100 D HA 0.093 4.733 4.640 -0.000 0.000 0.250 100 D C -0.459 175.847 176.300 0.010 0.000 1.032 100 D CA -0.331 53.672 54.000 0.005 0.000 0.947 100 D CB 1.379 42.209 40.800 0.049 0.000 1.159 100 D HN -0.009 nan 8.370 nan 0.000 0.460 101 D N -0.424 119.994 120.400 0.030 0.000 2.317 101 D HA 0.330 4.969 4.640 -0.000 0.000 0.252 101 D C 0.832 177.154 176.300 0.038 0.000 1.174 101 D CA -0.481 53.532 54.000 0.021 0.000 0.866 101 D CB 1.226 42.041 40.800 0.026 0.000 1.127 101 D HN 0.303 nan 8.370 nan 0.000 0.467 102 A N 3.864 126.689 122.820 0.007 0.000 1.865 102 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 102 A C 1.901 179.520 177.584 0.059 0.000 1.191 102 A CA 1.105 53.146 52.037 0.007 0.000 0.623 102 A CB -0.767 18.195 19.000 -0.063 0.000 0.826 102 A HN 0.663 nan 8.150 nan 0.000 0.444 103 L N 0.018 121.272 121.223 0.052 0.000 2.046 103 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 103 L C 2.205 179.156 176.870 0.135 0.000 1.077 103 L CA 2.401 57.304 54.840 0.106 0.000 0.747 103 L CB -0.754 41.346 42.059 0.068 0.000 0.896 103 L HN 0.545 nan 8.230 nan 0.000 0.432 104 E N -0.966 119.292 120.200 0.097 0.000 2.077 104 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 104 E C 2.061 178.746 176.600 0.141 0.000 0.989 104 E CA 0.931 57.386 56.400 0.092 0.000 0.800 104 E CB -0.461 29.283 29.700 0.073 0.000 0.746 104 E HN 0.671 nan 8.360 nan 0.000 0.452 105 G N 0.571 109.487 108.800 0.193 0.000 2.421 105 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 105 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 105 G C 1.385 176.512 174.900 0.378 0.000 1.171 105 G CA 0.971 46.274 45.100 0.338 0.000 0.775 105 G HN 0.276 nan 8.290 nan 0.000 0.543 106 Y N 1.525 121.876 120.300 0.084 0.000 2.128 106 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 106 Y C 2.988 178.898 175.900 0.017 0.000 1.154 106 Y CA 2.239 60.329 58.100 -0.017 0.000 1.149 106 Y CB -0.564 37.866 38.460 -0.049 0.000 0.976 106 Y HN 0.347 nan 8.280 nan 0.000 0.505 107 Q N -0.664 119.061 119.800 -0.125 0.000 2.170 107 Q HA -0.169 4.171 4.340 -0.000 0.000 0.203 107 Q C 2.185 178.098 176.000 -0.145 0.000 0.976 107 Q CA 1.465 57.138 55.803 -0.217 0.000 0.858 107 Q CB -0.339 28.357 28.738 -0.071 0.000 0.907 107 Q HN 0.499 nan 8.270 nan 0.000 0.433 108 L N -0.166 121.040 121.223 -0.030 0.000 2.005 108 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 108 L C 1.908 178.684 176.870 -0.156 0.000 1.072 108 L CA 1.725 56.514 54.840 -0.085 0.000 0.744 108 L CB -0.600 41.442 42.059 -0.029 0.000 0.895 108 L HN 0.343 nan 8.230 nan 0.000 0.433 109 W N 0.533 121.712 121.300 -0.202 0.000 2.358 109 W HA -0.246 4.414 4.660 -0.000 0.000 0.303 109 W C 2.691 179.036 176.519 -0.289 0.000 1.208 109 W CA 1.941 59.163 57.345 -0.204 0.000 1.274 109 W CB -0.275 28.994 29.460 -0.317 0.000 1.138 109 W HN 0.308 nan 8.180 nan 0.000 0.515 110 K N 0.691 120.963 120.400 -0.214 0.000 2.063 110 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 110 K C 2.235 178.793 176.600 -0.070 0.000 1.048 110 K CA 2.225 58.425 56.287 -0.147 0.000 0.928 110 K CB -0.281 31.937 32.500 -0.471 0.000 0.713 110 K HN 0.043 nan 8.250 nan 0.000 0.442 111 S N 0.070 115.684 115.700 -0.143 0.000 2.436 111 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 111 S C 1.666 176.157 174.600 -0.182 0.000 1.014 111 S CA 0.570 58.690 58.200 -0.133 0.000 0.950 111 S CB -0.015 63.108 63.200 -0.129 0.000 0.784 111 S HN 0.259 nan 8.310 nan 0.000 0.504 112 K N 1.158 121.398 120.400 -0.267 0.000 2.211 112 K HA 0.169 4.489 4.320 -0.000 0.000 0.203 112 K C 2.260 178.560 176.600 -0.500 0.000 1.050 112 K CA 1.000 57.076 56.287 -0.351 0.000 0.945 112 K CB -0.286 31.958 32.500 -0.426 0.000 0.732 112 K HN 0.537 nan 8.250 nan 0.000 0.451 113 A N 1.218 123.699 122.820 -0.565 0.000 1.984 113 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 113 A C 0.433 177.873 177.584 -0.239 0.000 1.173 113 A CA 0.181 51.821 52.037 -0.661 0.000 0.673 113 A CB -0.007 18.595 19.000 -0.663 0.000 0.830 113 A HN 0.200 nan 8.150 nan 0.000 0.453 114 E N -0.371 119.786 120.200 -0.072 0.000 2.558 114 E HA 0.274 4.624 4.350 -0.000 0.000 0.255 114 E C 1.122 177.709 176.600 -0.021 0.000 0.968 114 E CA 0.553 56.961 56.400 0.013 0.000 0.939 114 E CB 0.020 29.724 29.700 0.006 0.000 0.921 114 E HN 0.643 nan 8.360 nan 0.000 0.477 115 G N 4.027 112.836 108.800 0.014 0.000 2.175 115 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.265 115 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.265 115 G C 0.607 175.483 174.900 -0.039 0.000 0.979 115 G CA 0.461 45.562 45.100 0.001 0.000 0.663 115 G HN 0.638 nan 8.290 nan 0.000 0.533 116 N N -0.517 118.142 118.700 -0.069 0.000 2.171 116 N HA 0.156 4.896 4.740 -0.000 0.000 0.212 116 N C 0.277 175.702 175.510 -0.141 0.000 1.184 116 N CA 0.590 53.574 53.050 -0.109 0.000 0.888 116 N CB 0.971 39.409 38.487 -0.082 0.000 1.038 116 N HN 0.337 nan 8.380 nan 0.000 0.517 117 S N -0.203 115.451 115.700 -0.076 0.000 2.451 117 S HA 0.311 4.781 4.470 -0.000 0.000 0.301 117 S C 0.505 175.146 174.600 0.068 0.000 1.116 117 S CA -0.471 57.740 58.200 0.019 0.000 1.093 117 S CB 0.665 63.913 63.200 0.081 0.000 1.017 117 S HN 0.062 nan 8.310 nan 0.000 0.482 118 Y N 2.398 122.870 120.300 0.286 0.000 2.457 118 Y HA 0.125 4.675 4.550 -0.000 0.000 0.292 118 Y C 1.325 177.432 175.900 0.345 0.000 1.125 118 Y CA -0.081 58.227 58.100 0.347 0.000 1.254 118 Y CB -0.310 38.410 38.460 0.433 0.000 1.012 118 Y HN 0.784 nan 8.280 nan 0.000 0.555 119 C N -2.185 117.376 119.300 0.435 0.000 3.044 119 C HA 0.573 5.033 4.460 -0.000 0.000 0.315 119 C C -0.398 174.707 174.990 0.191 0.000 1.320 119 C CA -1.552 57.647 59.018 0.301 0.000 1.582 119 C CB 1.386 29.314 27.740 0.313 0.000 2.039 119 C HN 0.054 nan 8.230 nan 0.000 0.466 120 D N 0.820 121.229 120.400 0.016 0.000 2.368 120 D HA 0.535 5.175 4.640 -0.000 0.000 0.240 120 D C -0.355 175.791 176.300 -0.256 0.000 1.169 120 D CA 0.829 54.735 54.000 -0.155 0.000 0.906 120 D CB 0.380 41.034 40.800 -0.242 0.000 1.187 120 D HN 0.849 nan 8.370 nan 0.000 0.435 121 Y N -2.721 117.279 120.300 -0.501 0.000 2.788 121 Y HA 0.662 5.212 4.550 -0.000 0.000 0.335 121 Y C -0.615 174.926 175.900 -0.598 0.000 1.287 121 Y CA -1.011 56.623 58.100 -0.778 0.000 1.068 121 Y CB 1.201 38.959 38.460 -1.169 0.000 1.340 121 Y HN 0.363 nan 8.280 nan 0.000 0.449 122 T N -0.204 113.993 114.554 -0.594 0.000 2.693 122 T HA 0.698 5.048 4.350 -0.000 0.000 0.304 122 T C -2.297 171.991 174.700 -0.687 0.000 1.471 122 T CA -0.751 60.995 62.100 -0.589 0.000 0.993 122 T CB 0.826 69.471 68.868 -0.372 0.000 1.554 122 T HN 0.560 nan 8.240 nan 0.000 0.496 123 F N 0.796 120.695 119.950 -0.084 0.000 2.611 123 F HA 0.632 5.159 4.527 -0.000 0.000 0.324 123 F C 0.108 175.744 175.800 -0.274 0.000 1.061 123 F CA -0.941 56.985 58.000 -0.123 0.000 0.954 123 F CB 1.494 40.545 39.000 0.084 0.000 1.301 123 F HN 0.423 nan 8.300 nan 0.000 0.482 124 H N 1.722 120.834 119.070 0.070 0.000 2.481 124 H HA 0.367 4.923 4.556 -0.000 0.000 0.333 124 H C -0.921 174.384 175.328 -0.038 0.000 1.066 124 H CA -0.775 55.223 56.048 -0.084 0.000 1.209 124 H CB 2.002 31.621 29.762 -0.239 0.000 1.445 124 H HN 0.441 nan 8.280 nan 0.000 0.488 125 M N 3.045 122.721 119.600 0.127 0.000 2.077 125 M HA 0.381 4.861 4.480 -0.000 0.000 0.348 125 M C -0.258 176.017 176.300 -0.041 0.000 1.252 125 M CA -0.467 54.837 55.300 0.007 0.000 1.096 125 M CB 0.060 32.661 32.600 0.002 0.000 1.568 125 M HN 0.608 nan 8.290 nan 0.000 0.456 126 A N 4.777 127.531 122.820 -0.111 0.000 2.440 126 A HA 0.547 4.867 4.320 -0.000 0.000 0.251 126 A C -0.613 176.911 177.584 -0.100 0.000 1.089 126 A CA -0.568 51.421 52.037 -0.079 0.000 0.779 126 A CB 0.188 19.163 19.000 -0.042 0.000 1.022 126 A HN 0.702 nan 8.150 nan 0.000 0.492 127 V N 3.484 123.354 119.914 -0.074 0.000 2.266 127 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 127 V C 0.752 176.878 176.094 0.054 0.000 1.032 127 V CA 0.291 62.538 62.300 -0.087 0.000 0.806 127 V CB 0.720 32.440 31.823 -0.172 0.000 1.052 127 V HN 1.022 nan 8.190 nan 0.000 0.449 128 S N 2.941 118.685 115.700 0.074 0.000 2.614 128 S HA 0.323 4.793 4.470 -0.000 0.000 0.230 128 S C 0.204 174.859 174.600 0.092 0.000 0.952 128 S CA -0.514 57.768 58.200 0.138 0.000 0.949 128 S CB -0.346 62.966 63.200 0.185 0.000 0.786 128 S HN 0.890 nan 8.310 nan 0.000 0.478 129 K N -0.801 119.648 120.400 0.081 0.000 2.818 129 K HA 0.491 4.811 4.320 -0.000 0.000 0.287 129 K C -2.243 174.434 176.600 0.129 0.000 1.061 129 K CA -0.890 55.452 56.287 0.091 0.000 0.858 129 K CB 0.262 32.783 32.500 0.034 0.000 1.456 129 K HN 0.021 nan 8.250 nan 0.000 0.364 130 F N 1.825 121.777 119.950 0.004 0.000 2.573 130 F HA 0.487 5.014 4.527 -0.000 0.000 0.316 130 F C -1.879 173.930 175.800 0.016 0.000 1.148 130 F CA 0.124 58.126 58.000 0.002 0.000 0.940 130 F CB 1.744 40.755 39.000 0.018 0.000 1.214 130 F HN 0.867 nan 8.300 nan 0.000 0.448 131 D N 1.968 122.188 120.400 -0.300 0.000 2.692 131 D HA 0.262 4.902 4.640 -0.000 0.000 0.290 131 D C 0.171 176.311 176.300 -0.267 0.000 1.281 131 D CA -0.670 53.268 54.000 -0.104 0.000 0.804 131 D CB 0.741 41.517 40.800 -0.039 0.000 1.331 131 D HN 0.241 nan 8.370 nan 0.000 0.432 132 E N 0.397 120.545 120.200 -0.087 0.000 2.086 132 E HA -0.249 4.101 4.350 -0.000 0.000 0.200 132 E C 1.613 178.140 176.600 -0.121 0.000 1.012 132 E CA 1.823 58.179 56.400 -0.072 0.000 0.812 132 E CB -0.249 29.447 29.700 -0.007 0.000 0.743 132 E HN 0.551 nan 8.360 nan 0.000 0.453 133 K N 0.080 120.416 120.400 -0.106 0.000 2.020 133 K HA -0.169 4.151 4.320 -0.000 0.000 0.212 133 K C 2.104 178.615 176.600 -0.149 0.000 1.050 133 K CA 1.976 58.205 56.287 -0.097 0.000 0.929 133 K CB -0.289 32.169 32.500 -0.070 0.000 0.714 133 K HN 0.155 nan 8.250 nan 0.000 0.443 134 T N 0.862 115.275 114.554 -0.235 0.000 2.746 134 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 134 T C 1.626 176.104 174.700 -0.369 0.000 1.039 134 T CA 1.523 63.439 62.100 -0.305 0.000 1.142 134 T CB -0.171 68.463 68.868 -0.389 0.000 0.866 134 T HN 0.430 nan 8.240 nan 0.000 0.444 135 E N 0.536 120.441 120.200 -0.492 0.000 2.085 135 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 135 E C 2.460 178.988 176.600 -0.119 0.000 0.994 135 E CA 1.273 57.476 56.400 -0.328 0.000 0.801 135 E CB -0.462 29.120 29.700 -0.197 0.000 0.743 135 E HN 0.521 nan 8.360 nan 0.000 0.453 136 G N 0.413 109.154 108.800 -0.099 0.000 2.418 136 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.217 136 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.217 136 G C 1.434 176.312 174.900 -0.036 0.000 1.158 136 G CA 0.848 45.923 45.100 -0.040 0.000 0.771 136 G HN 0.324 nan 8.290 nan 0.000 0.545 137 Q N -0.273 119.487 119.800 -0.066 0.000 2.172 137 Q HA 0.136 4.476 4.340 -0.000 0.000 0.200 137 Q C 2.623 178.589 176.000 -0.058 0.000 0.964 137 Q CA 0.510 56.283 55.803 -0.050 0.000 0.855 137 Q CB -0.193 28.510 28.738 -0.059 0.000 0.918 137 Q HN 0.424 nan 8.270 nan 0.000 0.444 138 L N 0.298 121.470 121.223 -0.086 0.000 2.093 138 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 138 L C 2.462 179.368 176.870 0.060 0.000 1.085 138 L CA 1.132 55.939 54.840 -0.055 0.000 0.755 138 L CB -0.305 41.684 42.059 -0.118 0.000 0.904 138 L HN 0.169 nan 8.230 nan 0.000 0.435 139 R N -0.232 120.302 120.500 0.057 0.000 2.096 139 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 139 R C 2.182 178.510 176.300 0.047 0.000 1.127 139 R CA 1.375 57.520 56.100 0.075 0.000 0.968 139 R CB -0.178 30.160 30.300 0.064 0.000 0.861 139 R HN 0.408 nan 8.270 nan 0.000 0.440 140 E N 0.801 121.015 120.200 0.024 0.000 2.072 140 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 140 E C 1.910 178.511 176.600 0.003 0.000 0.982 140 E CA 0.825 57.239 56.400 0.023 0.000 0.803 140 E CB 0.079 29.795 29.700 0.028 0.000 0.755 140 E HN 0.264 nan 8.360 nan 0.000 0.453 141 I N 0.423 120.957 120.570 -0.061 0.000 2.226 141 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 141 I C 2.312 178.344 176.117 -0.141 0.000 1.100 141 I CA 0.589 61.749 61.300 -0.233 0.000 1.374 141 I CB -0.113 37.638 38.000 -0.415 0.000 1.057 141 I HN 0.056 nan 8.210 nan 0.000 0.413 142 V N 1.121 121.025 119.914 -0.017 0.000 2.343 142 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 142 V C 2.698 178.797 176.094 0.008 0.000 1.051 142 V CA 1.966 64.272 62.300 0.011 0.000 1.036 142 V CB -0.961 30.891 31.823 0.049 0.000 0.654 142 V HN 0.505 nan 8.190 nan 0.000 0.451 143 A N -0.276 122.558 122.820 0.023 0.000 2.070 143 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 143 A C 1.875 179.482 177.584 0.038 0.000 1.159 143 A CA 1.889 53.946 52.037 0.033 0.000 0.656 143 A CB -0.542 18.482 19.000 0.039 0.000 0.800 143 A HN 0.581 nan 8.150 nan 0.000 0.453 144 D N -2.022 118.404 120.400 0.044 0.000 2.328 144 D HA 0.286 4.926 4.640 -0.000 0.000 0.226 144 D C 1.172 177.523 176.300 0.084 0.000 1.066 144 D CA 1.102 55.155 54.000 0.089 0.000 0.861 144 D CB -0.126 40.783 40.800 0.181 0.000 0.912 144 D HN 0.483 nan 8.370 nan 0.000 0.521 145 G N 0.048 108.873 108.800 0.042 0.000 2.184 145 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.206 145 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.206 145 G C 0.073 174.986 174.900 0.022 0.000 0.995 145 G CA -0.079 45.039 45.100 0.029 0.000 0.651 145 G HN 0.234 nan 8.290 nan 0.000 0.511 146 I N 3.000 123.577 120.570 0.011 0.000 2.291 146 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 146 I C 1.427 177.534 176.117 -0.018 0.000 1.064 146 I CA 0.426 61.731 61.300 0.007 0.000 1.269 146 I CB 0.730 38.706 38.000 -0.040 0.000 1.418 146 I HN 0.324 nan 8.210 nan 0.000 0.485 147 S N 3.096 118.785 115.700 -0.019 0.000 2.582 147 S HA 0.223 4.693 4.470 -0.000 0.000 0.234 147 S C 0.386 174.941 174.600 -0.076 0.000 0.961 147 S CA -0.474 57.688 58.200 -0.064 0.000 0.953 147 S CB -0.202 62.979 63.200 -0.031 0.000 0.800 147 S HN 0.618 nan 8.310 nan 0.000 0.471 148 S N 0.447 116.131 115.700 -0.026 0.000 2.541 148 S HA 0.813 5.283 4.470 -0.000 0.000 0.280 148 S C -0.961 173.714 174.600 0.126 0.000 1.112 148 S CA -0.733 57.476 58.200 0.014 0.000 0.925 148 S CB 0.869 64.191 63.200 0.205 0.000 1.067 148 S HN 0.093 nan 8.310 nan 0.000 0.479 152 F N 3.949 123.878 119.950 -0.036 0.000 2.482 152 F HA 0.594 5.121 4.527 -0.000 0.000 0.331 152 F C 0.031 175.830 175.800 -0.003 0.000 1.115 152 F CA -0.686 57.310 58.000 -0.006 0.000 0.955 152 F CB 2.040 41.083 39.000 0.072 0.000 1.136 152 F HN 0.280 nan 8.300 nan 0.000 0.452 153 L N 4.111 125.423 121.223 0.148 0.000 2.828 153 L HA 0.437 4.777 4.340 -0.000 0.000 0.233 153 L C -0.252 176.665 176.870 0.078 0.000 1.250 153 L CA -0.142 54.752 54.840 0.089 0.000 1.125 153 L CB -0.674 41.408 42.059 0.038 0.000 1.432 153 L HN 0.822 nan 8.230 nan 0.000 0.444 154 S N -1.925 113.794 115.700 0.033 0.000 2.655 154 S HA 0.376 4.846 4.470 -0.000 0.000 0.263 154 S C -0.942 173.628 174.600 -0.050 0.000 1.091 154 S CA -0.828 57.288 58.200 -0.140 0.000 0.865 154 S CB 0.544 63.485 63.200 -0.431 0.000 1.146 154 S HN 0.236 nan 8.310 nan 0.000 0.482 155 Y N -0.632 119.743 120.300 0.125 0.000 3.038 155 Y HA -0.099 4.451 4.550 -0.000 0.000 0.176 155 Y C 0.453 176.424 175.900 0.119 0.000 1.628 155 Y CA 0.686 58.865 58.100 0.133 0.000 1.020 155 Y CB -1.764 36.825 38.460 0.216 0.000 1.423 155 Y HN 0.878 nan 8.280 nan 0.000 0.418 156 K N 2.105 122.616 120.400 0.185 0.000 2.511 156 K HA -0.067 4.253 4.320 -0.000 0.000 0.280 156 K C 1.067 177.745 176.600 0.130 0.000 1.008 156 K CA 0.983 57.349 56.287 0.131 0.000 1.050 156 K CB 0.139 32.687 32.500 0.080 0.000 0.889 156 K HN 0.628 nan 8.250 nan 0.000 0.484 157 N N 1.581 120.346 118.700 0.109 0.000 2.929 157 N HA -0.282 4.458 4.740 -0.000 0.000 0.234 157 N C 0.264 175.828 175.510 0.090 0.000 0.908 157 N CA 1.890 54.989 53.050 0.083 0.000 0.993 157 N CB -1.082 37.442 38.487 0.062 0.000 1.075 157 N HN 0.639 nan 8.380 nan 0.000 0.603 158 F N -1.127 118.774 119.950 -0.082 0.000 2.532 158 F HA 0.371 4.898 4.527 -0.000 0.000 0.278 158 F C 1.602 177.218 175.800 -0.306 0.000 0.975 158 F CA 0.431 58.269 58.000 -0.271 0.000 1.292 158 F CB 0.083 38.840 39.000 -0.406 0.000 1.112 158 F HN -0.006 nan 8.300 nan 0.000 0.703 159 F N -0.310 119.681 119.950 0.067 0.000 2.699 159 F HA 0.333 4.860 4.527 -0.000 0.000 0.295 159 F C 1.464 177.296 175.800 0.053 0.000 1.052 159 F CA -0.119 57.800 58.000 -0.135 0.000 1.239 159 F CB -0.151 38.514 39.000 -0.557 0.000 1.018 159 F HN -0.119 nan 8.300 nan 0.000 0.627 160 G N 2.090 111.086 108.800 0.326 0.000 2.380 160 G HA2 0.356 4.316 3.960 -0.000 0.000 0.242 160 G HA3 0.356 4.316 3.960 -0.000 0.000 0.242 160 G C -0.521 174.482 174.900 0.172 0.000 1.298 160 G CA -0.090 45.159 45.100 0.248 0.000 0.878 160 G HN 0.034 nan 8.290 nan 0.000 0.542 161 V N 0.598 120.600 119.914 0.146 0.000 2.769 161 V HA 0.710 4.830 4.120 -0.000 0.000 0.312 161 V C -0.077 176.053 176.094 0.060 0.000 1.058 161 V CA -1.158 61.204 62.300 0.103 0.000 0.952 161 V CB 1.846 33.730 31.823 0.100 0.000 1.019 161 V HN 0.789 nan 8.190 nan 0.000 0.445 162 D N 1.144 121.576 120.400 0.054 0.000 2.451 162 D HA 0.250 4.890 4.640 -0.000 0.000 0.259 162 D C 0.514 176.816 176.300 0.002 0.000 1.201 162 D CA -0.398 53.622 54.000 0.033 0.000 1.028 162 D CB 0.445 41.275 40.800 0.050 0.000 1.095 162 D HN 0.439 nan 8.370 nan 0.000 0.539 163 D N -0.478 119.925 120.400 0.004 0.000 2.149 163 D HA -0.061 4.579 4.640 -0.000 0.000 0.198 163 D C 2.145 178.539 176.300 0.156 0.000 0.990 163 D CA 1.793 55.800 54.000 0.011 0.000 0.839 163 D CB -0.682 40.227 40.800 0.183 0.000 0.948 163 D HN 0.644 nan 8.370 nan 0.000 0.460 164 G N 0.564 109.439 108.800 0.125 0.000 2.418 164 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 164 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 164 G C 1.519 176.480 174.900 0.103 0.000 1.158 164 G CA 0.535 45.709 45.100 0.123 0.000 0.771 164 G HN 0.295 nan 8.290 nan 0.000 0.545 165 E N -0.421 119.820 120.200 0.069 0.000 2.106 165 E HA -0.063 4.287 4.350 -0.000 0.000 0.192 165 E C 2.328 178.915 176.600 -0.022 0.000 0.984 165 E CA 0.877 57.298 56.400 0.034 0.000 0.806 165 E CB -0.197 29.572 29.700 0.115 0.000 0.750 165 E HN 0.508 nan 8.360 nan 0.000 0.458 166 M N 0.174 119.780 119.600 0.011 0.000 2.117 166 M HA -0.224 4.256 4.480 -0.000 0.000 0.262 166 M C 2.248 178.590 176.300 0.071 0.000 1.065 166 M CA 1.517 56.811 55.300 -0.011 0.000 1.114 166 M CB -0.177 32.314 32.600 -0.181 0.000 1.361 166 M HN 0.137 nan 8.290 nan 0.000 0.408 167 Y N 1.044 121.403 120.300 0.098 0.000 2.145 167 Y HA -0.283 4.267 4.550 -0.000 0.000 0.286 167 Y C 2.230 178.108 175.900 -0.037 0.000 1.145 167 Y CA 2.344 60.551 58.100 0.179 0.000 1.148 167 Y CB -0.427 38.163 38.460 0.217 0.000 0.981 167 Y HN 0.394 nan 8.280 nan 0.000 0.507 168 Q N -0.906 118.829 119.800 -0.109 0.000 2.124 168 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 168 Q C 2.139 177.770 176.000 -0.613 0.000 0.977 168 Q CA 2.092 57.593 55.803 -0.503 0.000 0.850 168 Q CB -0.228 27.900 28.738 -1.016 0.000 0.901 168 Q HN 0.449 nan 8.270 nan 0.000 0.429 169 T N 1.118 115.400 114.554 -0.453 0.000 2.746 169 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 169 T C 1.668 176.409 174.700 0.067 0.000 1.039 169 T CA 0.882 62.947 62.100 -0.058 0.000 1.142 169 T CB -0.111 68.799 68.868 0.070 0.000 0.866 169 T HN 0.049 nan 8.240 nan 0.000 0.444 170 L N 0.793 121.999 121.223 -0.028 0.000 2.093 170 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 170 L C 2.597 179.399 176.870 -0.114 0.000 1.085 170 L CA 1.471 56.291 54.840 -0.033 0.000 0.755 170 L CB -0.638 41.390 42.059 -0.052 0.000 0.904 170 L HN 0.028 nan 8.230 nan 0.000 0.435 171 R N -0.789 119.561 120.500 -0.250 0.000 2.081 171 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 171 R C 2.151 178.432 176.300 -0.032 0.000 1.131 171 R CA 1.032 57.013 56.100 -0.199 0.000 0.960 171 R CB -1.175 28.964 30.300 -0.268 0.000 0.856 171 R HN 0.254 nan 8.270 nan 0.000 0.436 172 L N 0.836 122.084 121.223 0.041 0.000 2.046 172 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 172 L C 2.172 179.134 176.870 0.153 0.000 1.077 172 L CA 2.043 56.984 54.840 0.169 0.000 0.747 172 L CB -0.820 41.441 42.059 0.336 0.000 0.896 172 L HN 0.155 nan 8.230 nan 0.000 0.432 173 A N -0.716 122.193 122.820 0.148 0.000 1.908 173 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 173 A C 2.441 179.969 177.584 -0.092 0.000 1.181 173 A CA 1.919 53.937 52.037 -0.031 0.000 0.627 173 A CB -0.654 18.331 19.000 -0.025 0.000 0.818 173 A HN 0.415 nan 8.150 nan 0.000 0.445 174 K N -0.196 120.178 120.400 -0.043 0.000 2.057 174 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 174 K C 2.033 178.647 176.600 0.023 0.000 1.049 174 K CA 1.756 58.023 56.287 -0.033 0.000 0.931 174 K CB -0.232 32.255 32.500 -0.022 0.000 0.714 174 K HN 0.711 nan 8.250 nan 0.000 0.440 175 E N 0.389 120.624 120.200 0.058 0.000 2.077 175 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 175 E C 1.897 178.602 176.600 0.176 0.000 0.989 175 E CA 0.855 57.333 56.400 0.130 0.000 0.800 175 E CB 0.050 29.818 29.700 0.112 0.000 0.746 175 E HN 0.268 nan 8.360 nan 0.000 0.452 176 L N -0.585 120.671 121.223 0.056 0.000 2.558 176 L HA 0.176 4.516 4.340 -0.000 0.000 0.225 176 L C 1.375 178.063 176.870 -0.305 0.000 1.128 176 L CA 0.406 55.254 54.840 0.013 0.000 0.868 176 L CB 0.122 42.173 42.059 -0.013 0.000 1.006 176 L HN 0.394 nan 8.230 nan 0.000 0.454 177 G N 0.629 109.059 108.800 -0.617 0.000 2.147 177 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 177 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 177 G C 0.117 174.687 174.900 -0.550 0.000 1.005 177 G CA 0.095 44.470 45.100 -1.209 0.000 0.713 177 G HN 0.124 nan 8.290 nan 0.000 0.515 178 V N 0.919 120.604 119.914 -0.381 0.000 2.607 178 V HA 0.587 4.707 4.120 -0.000 0.000 0.289 178 V C 1.011 176.973 176.094 -0.220 0.000 1.053 178 V CA -0.529 61.558 62.300 -0.355 0.000 0.996 178 V CB 1.894 33.257 31.823 -0.767 0.000 0.995 178 V HN 0.425 nan 8.190 nan 0.000 0.476 179 I N 4.375 124.877 120.570 -0.114 0.000 2.385 179 I HA 0.447 4.617 4.170 -0.000 0.000 0.294 179 I C -0.641 175.433 176.117 -0.072 0.000 0.988 179 I CA -0.326 60.892 61.300 -0.138 0.000 1.265 179 I CB 1.479 39.353 38.000 -0.210 0.000 1.388 179 I HN 0.344 nan 8.210 nan 0.000 0.480 180 V N 6.285 126.207 119.914 0.013 0.000 2.347 180 V HA 0.297 4.417 4.120 -0.000 0.000 0.280 180 V C 0.375 176.558 176.094 0.149 0.000 1.021 180 V CA -0.525 61.846 62.300 0.118 0.000 0.847 180 V CB 1.279 33.238 31.823 0.227 0.000 0.990 180 V HN 0.847 nan 8.190 nan 0.000 0.444 181 T N 2.311 116.855 114.554 -0.017 0.000 2.909 181 T HA 0.837 5.187 4.350 -0.000 0.000 0.286 181 T C -0.237 174.289 174.700 -0.291 0.000 1.002 181 T CA -0.297 61.751 62.100 -0.087 0.000 1.074 181 T CB 1.808 70.453 68.868 -0.372 0.000 0.984 181 T HN 1.133 nan 8.240 nan 0.000 0.495 182 A N 1.854 124.416 122.820 -0.429 0.000 2.488 182 A HA 0.561 4.881 4.320 -0.000 0.000 0.298 182 A C -0.932 176.361 177.584 -0.485 0.000 1.044 182 A CA -0.955 50.692 52.037 -0.649 0.000 0.693 182 A CB 0.886 19.085 19.000 -1.335 0.000 1.272 182 A HN 1.154 nan 8.150 nan 0.000 0.402 183 H N 0.926 119.701 119.070 -0.493 0.000 2.705 183 H HA 0.467 5.023 4.556 -0.000 0.000 0.291 183 H C -0.852 174.404 175.328 -0.121 0.000 1.085 183 H CA -0.360 55.566 56.048 -0.204 0.000 1.357 183 H CB 0.453 30.180 29.762 -0.058 0.000 1.419 183 H HN 0.618 nan 8.280 nan 0.000 0.462 184 C N 6.167 125.438 119.300 -0.050 0.000 2.223 184 C HA 0.366 4.826 4.460 -0.000 0.000 0.324 184 C C 0.277 175.292 174.990 0.042 0.000 1.196 184 C CA -0.353 58.663 59.018 -0.003 0.000 1.628 184 C CB -0.903 26.802 27.740 -0.058 0.000 2.229 184 C HN 0.944 nan 8.230 nan 0.000 0.486 185 E N 1.067 121.337 120.200 0.116 0.000 2.429 185 E HA 0.371 4.721 4.350 -0.000 0.000 0.141 185 E C -0.963 175.670 176.600 0.056 0.000 1.003 185 E CA -0.709 55.737 56.400 0.076 0.000 0.817 185 E CB 0.719 30.488 29.700 0.116 0.000 2.152 185 E HN 0.491 nan 8.360 nan 0.000 0.442 186 N N -0.070 118.654 118.700 0.040 0.000 2.571 186 N HA 0.229 4.969 4.740 -0.000 0.000 0.286 186 N C -0.275 175.249 175.510 0.024 0.000 1.138 186 N CA 0.332 53.401 53.050 0.031 0.000 0.859 186 N CB 1.748 40.252 38.487 0.029 0.000 1.414 186 N HN 0.526 nan 8.380 nan 0.000 0.529 187 A N 2.889 125.724 122.820 0.025 0.000 1.892 187 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 187 A C 1.813 179.417 177.584 0.034 0.000 1.188 187 A CA 1.962 54.016 52.037 0.028 0.000 0.631 187 A CB -0.366 18.666 19.000 0.054 0.000 0.822 187 A HN 0.736 nan 8.150 nan 0.000 0.447 188 E N -0.036 120.184 120.200 0.034 0.000 2.028 188 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 188 E C 1.927 178.545 176.600 0.029 0.000 0.988 188 E CA 1.241 57.660 56.400 0.032 0.000 0.799 188 E CB -0.422 29.296 29.700 0.031 0.000 0.755 188 E HN 0.554 nan 8.360 nan 0.000 0.447 189 L N -0.340 120.900 121.223 0.028 0.000 2.042 189 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 189 L C 2.416 179.306 176.870 0.034 0.000 1.076 189 L CA 1.049 55.906 54.840 0.028 0.000 0.749 189 L CB -0.402 41.673 42.059 0.026 0.000 0.893 189 L HN 0.126 nan 8.230 nan 0.000 0.432 190 V N -0.108 119.826 119.914 0.034 0.000 2.295 190 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 190 V C 2.610 178.739 176.094 0.058 0.000 1.049 190 V CA 1.984 64.311 62.300 0.046 0.000 1.024 190 V CB -1.242 30.602 31.823 0.035 0.000 0.648 190 V HN 0.582 nan 8.190 nan 0.000 0.447 191 G N 0.072 108.898 108.800 0.043 0.000 2.446 191 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 191 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 191 G C 1.711 176.628 174.900 0.028 0.000 1.168 191 G CA 0.572 45.692 45.100 0.034 0.000 0.771 191 G HN 0.335 nan 8.290 nan 0.000 0.551 192 R N 0.194 120.711 120.500 0.028 0.000 2.073 192 R HA 0.086 4.426 4.340 -0.000 0.000 0.234 192 R C 2.682 179.001 176.300 0.033 0.000 1.134 192 R CA 0.644 56.758 56.100 0.023 0.000 0.952 192 R CB -1.122 29.191 30.300 0.021 0.000 0.850 192 R HN 0.399 nan 8.270 nan 0.000 0.433 193 L N 1.014 122.266 121.223 0.049 0.000 2.131 193 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 193 L C 2.603 179.541 176.870 0.114 0.000 1.092 193 L CA 1.257 56.138 54.840 0.068 0.000 0.759 193 L CB -0.406 41.696 42.059 0.072 0.000 0.903 193 L HN 0.245 nan 8.230 nan 0.000 0.435 194 Q N -0.651 119.225 119.800 0.125 0.000 2.046 194 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 194 Q C 2.345 178.379 176.000 0.056 0.000 0.975 194 Q CA 1.159 57.060 55.803 0.163 0.000 0.836 194 Q CB -0.063 28.716 28.738 0.069 0.000 0.896 194 Q HN 0.452 nan 8.270 nan 0.000 0.428 195 Q N 0.866 120.671 119.800 0.008 0.000 2.084 195 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 195 Q C 1.909 177.900 176.000 -0.015 0.000 0.978 195 Q CA 1.317 57.106 55.803 -0.023 0.000 0.844 195 Q CB -0.285 28.440 28.738 -0.022 0.000 0.898 195 Q HN 0.301 nan 8.270 nan 0.000 0.426 196 K N 0.640 121.041 120.400 0.002 0.000 2.032 196 K HA -0.125 4.195 4.320 -0.000 0.000 0.209 196 K C 2.216 178.795 176.600 -0.036 0.000 1.048 196 K CA 0.948 57.227 56.287 -0.014 0.000 0.927 196 K CB -0.127 32.370 32.500 -0.005 0.000 0.712 196 K HN 0.114 nan 8.250 nan 0.000 0.441 197 L N 0.914 122.134 121.223 -0.004 0.000 2.046 197 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 197 L C 2.489 179.320 176.870 -0.064 0.000 1.077 197 L CA 0.993 55.795 54.840 -0.063 0.000 0.747 197 L CB -0.393 41.712 42.059 0.077 0.000 0.896 197 L HN 0.248 nan 8.230 nan 0.000 0.432 198 L N -0.326 120.899 121.223 0.003 0.000 2.017 198 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 198 L C 2.851 179.683 176.870 -0.064 0.000 1.073 198 L CA 1.665 56.481 54.840 -0.040 0.000 0.745 198 L CB -0.626 41.375 42.059 -0.096 0.000 0.894 198 L HN 0.412 nan 8.230 nan 0.000 0.432 199 S N -1.005 114.658 115.700 -0.062 0.000 2.469 199 S HA -0.185 4.285 4.470 -0.000 0.000 0.238 199 S C 1.464 176.021 174.600 -0.071 0.000 0.998 199 S CA 1.000 59.164 58.200 -0.059 0.000 0.957 199 S CB -0.306 62.865 63.200 -0.048 0.000 0.764 199 S HN 0.488 nan 8.310 nan 0.000 0.514 200 E N 0.398 120.537 120.200 -0.102 0.000 2.463 200 E HA 0.306 4.656 4.350 -0.000 0.000 0.193 200 E C 1.193 177.708 176.600 -0.142 0.000 1.041 200 E CA 0.159 56.482 56.400 -0.128 0.000 0.879 200 E CB -0.005 29.587 29.700 -0.181 0.000 0.997 200 E HN 0.697 nan 8.360 nan 0.000 0.478 201 G N 2.147 110.879 108.800 -0.113 0.000 2.179 201 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 201 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 201 G C 0.169 175.001 174.900 -0.114 0.000 0.977 201 G CA 0.043 45.091 45.100 -0.087 0.000 0.641 201 G HN 0.185 nan 8.290 nan 0.000 0.533 202 K N 1.449 121.693 120.400 -0.261 0.000 2.171 202 K HA 0.395 4.715 4.320 -0.000 0.000 0.274 202 K C 1.386 177.957 176.600 -0.049 0.000 1.110 202 K CA 0.523 56.515 56.287 -0.491 0.000 0.952 202 K CB 0.436 32.047 32.500 -1.482 0.000 1.309 202 K HN 0.407 nan 8.250 nan 0.000 0.414 203 T N -1.953 112.712 114.554 0.185 0.000 2.985 203 T HA 0.086 4.436 4.350 -0.000 0.000 0.254 203 T C 1.104 176.087 174.700 0.471 0.000 1.021 203 T CA -0.323 61.980 62.100 0.338 0.000 0.957 203 T CB 0.399 69.355 68.868 0.147 0.000 1.047 203 T HN 0.395 nan 8.240 nan 0.000 0.511 204 G N 2.330 111.403 108.800 0.455 0.000 2.667 204 G HA2 0.395 4.354 3.960 -0.000 0.000 0.250 204 G HA3 0.395 4.354 3.960 -0.000 0.000 0.250 204 G C -1.616 173.438 174.900 0.256 0.000 1.212 204 G CA -1.139 44.149 45.100 0.313 0.000 0.874 204 G HN 0.059 nan 8.290 nan 0.000 0.561 205 P HA -0.067 nan 4.420 nan 0.000 0.222 205 P C 1.684 178.937 177.300 -0.079 0.000 1.147 205 P CA 1.063 64.196 63.100 0.055 0.000 0.790 205 P CB 0.234 31.953 31.700 0.033 0.000 0.780 206 E N -1.167 118.914 120.200 -0.197 0.000 2.472 206 E HA -0.164 4.186 4.350 -0.000 0.000 0.200 206 E C 0.793 176.984 176.600 -0.680 0.000 1.046 206 E CA 0.834 56.983 56.400 -0.418 0.000 0.871 206 E CB -1.024 28.365 29.700 -0.518 0.000 0.806 206 E HN 0.440 nan 8.360 nan 0.000 0.533 207 W N 0.044 121.139 121.300 -0.343 0.000 3.220 207 W HA 0.164 4.824 4.660 -0.000 0.000 0.328 207 W C 1.955 177.987 176.519 -0.812 0.000 1.205 207 W CA -0.310 56.709 57.345 -0.542 0.000 1.773 207 W CB -0.007 29.102 29.460 -0.585 0.000 1.086 207 W HN 0.207 nan 8.180 nan 0.000 0.622 208 H N 1.041 119.739 119.070 -0.620 0.000 2.293 208 H HA -0.170 4.386 4.556 -0.000 0.000 0.300 208 H C 2.209 177.469 175.328 -0.114 0.000 1.082 208 H CA 2.394 58.236 56.048 -0.343 0.000 1.308 208 H CB -0.033 29.686 29.762 -0.070 0.000 1.375 208 H HN -0.079 nan 8.280 nan 0.000 0.495 209 E N -0.114 119.985 120.200 -0.167 0.000 2.038 209 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 209 E C -0.534 175.991 176.600 -0.125 0.000 1.000 209 E CA 1.567 57.870 56.400 -0.161 0.000 0.803 209 E CB -1.145 28.505 29.700 -0.083 0.000 0.750 209 E HN 0.460 nan 8.360 nan 0.000 0.448 210 P HA -0.099 nan 4.420 nan 0.000 0.221 210 P C 1.453 178.773 177.300 0.033 0.000 1.145 210 P CA 1.845 64.955 63.100 0.017 0.000 0.795 210 P CB -0.183 31.604 31.700 0.145 0.000 0.775 211 S N -0.427 115.274 115.700 0.002 0.000 2.481 211 S HA -0.072 4.398 4.470 -0.000 0.000 0.231 211 S C 0.982 175.595 174.600 0.023 0.000 0.996 211 S CA 0.060 58.301 58.200 0.070 0.000 0.942 211 S CB -0.621 62.704 63.200 0.209 0.000 0.768 211 S HN 0.202 nan 8.310 nan 0.000 0.520 212 R N 0.482 120.951 120.500 -0.052 0.000 2.684 212 R HA 0.390 4.730 4.340 -0.000 0.000 0.252 212 R C -3.358 172.905 176.300 -0.061 0.000 1.628 212 R CA -1.478 54.591 56.100 -0.052 0.000 1.622 212 R CB 0.172 30.425 30.300 -0.077 0.000 1.418 212 R HN 0.203 nan 8.270 nan 0.000 0.697 213 P HA 0.033 nan 4.420 nan 0.000 0.271 213 P C 0.246 177.523 177.300 -0.037 0.000 1.244 213 P CA -0.061 63.019 63.100 -0.034 0.000 0.793 213 P CB 1.048 32.740 31.700 -0.013 0.000 0.984 214 E N 0.581 120.756 120.200 -0.041 0.000 2.130 214 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 214 E C 2.065 178.645 176.600 -0.033 0.000 0.998 214 E CA 1.778 58.150 56.400 -0.046 0.000 0.806 214 E CB -0.516 29.157 29.700 -0.046 0.000 0.738 214 E HN 0.511 nan 8.360 nan 0.000 0.459 215 A N 0.754 123.562 122.820 -0.020 0.000 1.978 215 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 215 A C 2.441 180.021 177.584 -0.006 0.000 1.170 215 A CA 1.204 53.234 52.037 -0.010 0.000 0.636 215 A CB -0.463 18.535 19.000 -0.003 0.000 0.810 215 A HN 0.130 nan 8.150 nan 0.000 0.448 216 V N -0.369 119.540 119.914 -0.008 0.000 2.379 216 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 216 V C 2.467 178.559 176.094 -0.003 0.000 1.044 216 V CA 2.089 64.389 62.300 -0.000 0.000 1.036 216 V CB -0.593 31.230 31.823 0.000 0.000 0.664 216 V HN 0.752 nan 8.190 nan 0.000 0.453 217 E N 0.230 120.417 120.200 -0.021 0.000 2.110 217 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 217 E C 2.230 178.819 176.600 -0.020 0.000 0.988 217 E CA 1.249 57.630 56.400 -0.031 0.000 0.804 217 E CB -0.153 29.506 29.700 -0.070 0.000 0.745 217 E HN 0.566 nan 8.360 nan 0.000 0.458 218 A N 1.429 124.237 122.820 -0.019 0.000 1.902 218 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 218 A C 2.131 179.721 177.584 0.010 0.000 1.181 218 A CA 1.500 53.531 52.037 -0.010 0.000 0.623 218 A CB -0.510 18.482 19.000 -0.014 0.000 0.818 218 A HN 0.287 nan 8.150 nan 0.000 0.443 219 E N 0.145 120.354 120.200 0.015 0.000 2.051 219 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 219 E C 2.175 178.803 176.600 0.047 0.000 0.991 219 E CA 1.528 57.946 56.400 0.030 0.000 0.799 219 E CB -0.645 29.072 29.700 0.028 0.000 0.748 219 E HN 0.451 nan 8.360 nan 0.000 0.449 220 G N -0.106 108.719 108.800 0.041 0.000 2.422 220 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 220 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 220 G C 1.698 176.649 174.900 0.085 0.000 1.146 220 G CA 1.384 46.516 45.100 0.053 0.000 0.769 220 G HN 0.306 nan 8.290 nan 0.000 0.547 221 T N 1.524 116.118 114.554 0.065 0.000 2.777 221 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 221 T C 2.808 177.583 174.700 0.125 0.000 1.040 221 T CA 1.456 63.614 62.100 0.097 0.000 1.141 221 T CB -0.298 68.592 68.868 0.037 0.000 0.868 221 T HN 0.361 nan 8.240 nan 0.000 0.444 222 A N 1.509 124.377 122.820 0.079 0.000 1.930 222 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 222 A C 2.288 179.938 177.584 0.109 0.000 1.175 222 A CA 1.503 53.580 52.037 0.066 0.000 0.627 222 A CB -0.529 18.496 19.000 0.041 0.000 0.815 222 A HN 0.400 nan 8.150 nan 0.000 0.443 223 R N -1.555 119.030 120.500 0.142 0.000 2.073 223 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 223 R C 1.976 178.449 176.300 0.288 0.000 1.134 223 R CA 1.919 58.145 56.100 0.210 0.000 0.952 223 R CB -0.512 29.876 30.300 0.147 0.000 0.850 223 R HN 0.461 nan 8.270 nan 0.000 0.433 224 F N 1.332 121.315 119.950 0.053 0.000 2.095 224 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 224 F C 2.100 177.956 175.800 0.093 0.000 1.104 224 F CA 1.520 59.542 58.000 0.037 0.000 1.232 224 F CB -0.788 38.205 39.000 -0.013 0.000 0.987 224 F HN 0.141 nan 8.300 nan 0.000 0.475 225 A N -0.631 122.146 122.820 -0.071 0.000 1.940 225 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 225 A C 2.210 179.722 177.584 -0.120 0.000 1.176 225 A CA 2.305 54.224 52.037 -0.198 0.000 0.631 225 A CB -1.452 17.495 19.000 -0.088 0.000 0.814 225 A HN 0.460 nan 8.150 nan 0.000 0.446 226 T N -0.746 113.818 114.554 0.018 0.000 2.788 226 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 226 T C 1.462 176.154 174.700 -0.014 0.000 1.044 226 T CA 1.509 63.617 62.100 0.014 0.000 1.139 226 T CB -0.391 68.518 68.868 0.067 0.000 0.867 226 T HN 0.408 nan 8.240 nan 0.000 0.454 227 F N 0.915 120.814 119.950 -0.085 0.000 2.259 227 F HA 0.162 4.689 4.527 -0.000 0.000 0.298 227 F C 2.029 177.735 175.800 -0.156 0.000 1.088 227 F CA 0.393 58.358 58.000 -0.059 0.000 1.358 227 F CB -0.578 38.429 39.000 0.013 0.000 1.040 227 F HN 0.093 nan 8.300 nan 0.000 0.505 228 L N -0.354 120.785 121.223 -0.139 0.000 2.027 228 L HA -0.202 4.138 4.340 -0.000 0.000 0.206 228 L C 2.493 179.265 176.870 -0.162 0.000 1.074 228 L CA 1.699 56.394 54.840 -0.242 0.000 0.745 228 L CB -0.682 41.111 42.059 -0.444 0.000 0.898 228 L HN 0.130 nan 8.230 nan 0.000 0.433 229 E N -0.343 119.766 120.200 -0.151 0.000 2.118 229 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 229 E C 1.824 178.367 176.600 -0.096 0.000 0.992 229 E CA 1.766 58.096 56.400 -0.117 0.000 0.804 229 E CB 0.124 29.759 29.700 -0.108 0.000 0.741 229 E HN 0.372 nan 8.360 nan 0.000 0.458 230 T N -0.665 113.827 114.554 -0.104 0.000 3.014 230 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 230 T C 1.820 176.489 174.700 -0.051 0.000 1.078 230 T CA 1.471 63.519 62.100 -0.088 0.000 1.135 230 T CB -0.048 68.733 68.868 -0.146 0.000 0.895 230 T HN 0.397 nan 8.240 nan 0.000 0.480 231 T N -1.607 112.899 114.554 -0.080 0.000 3.037 231 T HA 0.407 4.757 4.350 -0.000 0.000 0.252 231 T C 1.859 176.508 174.700 -0.086 0.000 1.073 231 T CA 0.782 62.813 62.100 -0.115 0.000 1.091 231 T CB 0.064 68.803 68.868 -0.216 0.000 0.935 231 T HN 0.434 nan 8.240 nan 0.000 0.488 232 G N 1.382 110.136 108.800 -0.077 0.000 2.157 232 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.248 232 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.248 232 G C 0.254 175.119 174.900 -0.058 0.000 0.979 232 G CA -0.061 45.005 45.100 -0.056 0.000 0.650 232 G HN 1.142 nan 8.290 nan 0.000 0.529 233 A N -0.199 122.569 122.820 -0.086 0.000 2.286 233 A HA 0.778 5.098 4.320 -0.000 0.000 0.286 233 A C 0.605 178.118 177.584 -0.118 0.000 1.097 233 A CA 0.753 52.738 52.037 -0.086 0.000 0.821 233 A CB 0.645 19.596 19.000 -0.080 0.000 1.076 233 A HN 0.686 nan 8.150 nan 0.000 0.490 234 T N 1.030 115.508 114.554 -0.127 0.000 2.806 234 T HA 0.582 4.932 4.350 -0.000 0.000 0.290 234 T C 0.497 175.111 174.700 -0.143 0.000 0.966 234 T CA 0.398 62.383 62.100 -0.191 0.000 1.060 234 T CB 1.306 69.943 68.868 -0.385 0.000 0.927 234 T HN 1.014 nan 8.240 nan 0.000 0.485 235 G N 1.043 109.788 108.800 -0.091 0.000 2.630 235 G HA2 0.652 4.612 3.960 -0.000 0.000 0.296 235 G HA3 0.652 4.612 3.960 -0.000 0.000 0.296 235 G C -2.112 172.962 174.900 0.290 0.000 1.285 235 G CA -0.687 44.494 45.100 0.134 0.000 0.958 235 G HN 0.618 nan 8.290 nan 0.000 0.479 236 Y N 0.422 120.874 120.300 0.253 0.000 2.362 236 Y HA 0.479 5.029 4.550 -0.000 0.000 0.326 236 Y C -1.038 174.922 175.900 0.099 0.000 1.083 236 Y CA -0.876 57.329 58.100 0.175 0.000 1.073 236 Y CB 1.795 40.336 38.460 0.135 0.000 1.211 236 Y HN 0.430 nan 8.280 nan 0.000 0.433 237 V N 7.653 127.512 119.914 -0.091 0.000 2.408 237 V HA 0.331 4.451 4.120 -0.000 0.000 0.267 237 V C 0.188 176.089 176.094 -0.322 0.000 1.047 237 V CA -0.486 61.714 62.300 -0.168 0.000 0.937 237 V CB 0.656 32.430 31.823 -0.082 0.000 0.999 237 V HN 0.666 nan 8.190 nan 0.000 0.472 238 V N 3.220 122.966 119.914 -0.280 0.000 2.834 238 V HA 0.414 4.534 4.120 -0.000 0.000 0.301 238 V C 0.647 176.518 176.094 -0.371 0.000 1.066 238 V CA -0.541 61.583 62.300 -0.293 0.000 1.052 238 V CB 0.343 31.917 31.823 -0.415 0.000 1.021 238 V HN 1.264 nan 8.190 nan 0.000 0.480 239 H N 0.330 119.472 119.070 0.121 0.000 2.133 239 H HA -0.220 4.336 4.556 -0.000 0.000 0.319 239 H C -0.759 174.528 175.328 -0.069 0.000 0.911 239 H CA 0.798 56.894 56.048 0.079 0.000 1.058 239 H CB -2.180 27.676 29.762 0.157 0.000 1.594 239 H HN 0.955 nan 8.280 nan 0.000 0.331 240 L N 1.432 122.672 121.223 0.027 0.000 2.360 240 L HA 0.251 4.591 4.340 -0.000 0.000 0.276 240 L C 1.153 177.882 176.870 -0.235 0.000 1.121 240 L CA 0.653 55.439 54.840 -0.090 0.000 0.845 240 L CB 0.652 42.652 42.059 -0.099 0.000 1.143 240 L HN 0.729 nan 8.230 nan 0.000 0.452 241 S N 2.866 118.344 115.700 -0.370 0.000 2.526 241 S HA 0.176 4.646 4.470 -0.000 0.000 0.220 241 S C 0.300 174.675 174.600 -0.375 0.000 1.017 241 S CA 0.057 57.888 58.200 -0.616 0.000 0.930 241 S CB -0.273 62.237 63.200 -1.150 0.000 0.856 241 S HN 0.769 nan 8.310 nan 0.000 0.497 242 C N -0.462 118.694 119.300 -0.240 0.000 3.171 242 C HA 0.654 5.114 4.460 -0.000 0.000 0.308 242 C C 1.194 176.121 174.990 -0.105 0.000 1.334 242 C CA -0.829 58.094 59.018 -0.157 0.000 1.473 242 C CB 1.305 28.968 27.740 -0.128 0.000 1.866 242 C HN 0.306 nan 8.230 nan 0.000 0.465 243 K N 0.938 121.296 120.400 -0.070 0.000 2.044 243 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 243 K C -0.817 175.760 176.600 -0.039 0.000 1.049 243 K CA 2.458 58.720 56.287 -0.041 0.000 0.927 243 K CB -1.098 31.390 32.500 -0.020 0.000 0.713 243 K HN 0.616 nan 8.250 nan 0.000 0.443 244 P HA -0.169 nan 4.420 nan 0.000 0.216 244 P C 0.846 178.124 177.300 -0.037 0.000 1.153 244 P CA 1.943 65.023 63.100 -0.033 0.000 0.858 244 P CB -0.027 31.654 31.700 -0.031 0.000 0.789 245 A N -0.893 121.897 122.820 -0.050 0.000 1.897 245 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 245 A C 2.125 179.679 177.584 -0.049 0.000 1.181 245 A CA 1.253 53.261 52.037 -0.049 0.000 0.620 245 A CB -1.640 17.319 19.000 -0.069 0.000 0.821 245 A HN 0.144 nan 8.150 nan 0.000 0.443 246 L N 0.274 121.464 121.223 -0.056 0.000 2.042 246 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 246 L C 1.645 178.484 176.870 -0.051 0.000 1.076 246 L CA 2.509 57.320 54.840 -0.047 0.000 0.749 246 L CB -0.664 41.376 42.059 -0.031 0.000 0.893 246 L HN 0.343 nan 8.230 nan 0.000 0.432 247 D N -0.143 120.231 120.400 -0.044 0.000 2.123 247 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 247 D C 2.197 178.463 176.300 -0.055 0.000 0.992 247 D CA 1.615 55.585 54.000 -0.050 0.000 0.833 247 D CB -0.260 40.519 40.800 -0.035 0.000 0.954 247 D HN 0.513 nan 8.370 nan 0.000 0.455 248 A N 0.975 123.770 122.820 -0.042 0.000 1.902 248 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 248 A C 2.312 179.867 177.584 -0.048 0.000 1.181 248 A CA 2.306 54.321 52.037 -0.036 0.000 0.623 248 A CB -0.702 18.289 19.000 -0.016 0.000 0.818 248 A HN 0.244 nan 8.150 nan 0.000 0.443 249 A N -1.167 121.622 122.820 -0.051 0.000 1.930 249 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 249 A C 2.164 179.685 177.584 -0.105 0.000 1.175 249 A CA 1.767 53.765 52.037 -0.066 0.000 0.627 249 A CB -0.435 18.531 19.000 -0.056 0.000 0.815 249 A HN 0.416 nan 8.150 nan 0.000 0.443 250 M N -0.336 119.193 119.600 -0.118 0.000 2.132 250 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 250 M C 2.518 178.722 176.300 -0.159 0.000 1.065 250 M CA 1.526 56.720 55.300 -0.176 0.000 1.122 250 M CB -1.452 31.016 32.600 -0.220 0.000 1.365 250 M HN 0.487 nan 8.290 nan 0.000 0.411 251 A N 0.236 122.985 122.820 -0.118 0.000 1.908 251 A HA -0.042 4.278 4.320 -0.000 0.000 0.218 251 A C 2.422 179.945 177.584 -0.101 0.000 1.181 251 A CA 2.179 54.156 52.037 -0.099 0.000 0.627 251 A CB -0.875 18.082 19.000 -0.072 0.000 0.818 251 A HN 0.483 nan 8.150 nan 0.000 0.445 252 A N -0.418 122.339 122.820 -0.105 0.000 1.898 252 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 252 A C 2.128 179.628 177.584 -0.140 0.000 1.181 252 A CA 1.758 53.725 52.037 -0.117 0.000 0.620 252 A CB -0.422 18.505 19.000 -0.123 0.000 0.819 252 A HN 0.521 nan 8.150 nan 0.000 0.442 253 K N -0.395 119.910 120.400 -0.159 0.000 2.032 253 K HA -0.111 4.208 4.320 -0.000 0.000 0.209 253 K C 2.301 178.816 176.600 -0.141 0.000 1.048 253 K CA 1.188 57.371 56.287 -0.174 0.000 0.927 253 K CB -0.337 32.053 32.500 -0.185 0.000 0.712 253 K HN 0.442 nan 8.250 nan 0.000 0.441 254 A N 2.016 124.755 122.820 -0.136 0.000 1.933 254 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 254 A C 1.868 179.399 177.584 -0.087 0.000 1.175 254 A CA 1.569 53.539 52.037 -0.112 0.000 0.628 254 A CB -0.502 18.429 19.000 -0.115 0.000 0.814 254 A HN 0.430 nan 8.150 nan 0.000 0.444 255 R N -1.410 119.037 120.500 -0.088 0.000 2.335 255 R HA 0.359 4.699 4.340 -0.000 0.000 0.223 255 R C 1.024 177.279 176.300 -0.075 0.000 0.940 255 R CA 0.740 56.796 56.100 -0.074 0.000 1.086 255 R CB -0.481 29.777 30.300 -0.069 0.000 1.073 255 R HN 0.734 nan 8.270 nan 0.000 0.504 256 G N 0.437 109.185 108.800 -0.087 0.000 2.176 256 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.232 256 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.232 256 G C 0.068 174.904 174.900 -0.106 0.000 0.986 256 G CA -0.055 44.995 45.100 -0.084 0.000 0.643 256 G HN 0.165 nan 8.290 nan 0.000 0.522 257 V N 3.001 122.836 119.914 -0.132 0.000 2.585 257 V HA 0.349 4.469 4.120 -0.000 0.000 0.296 257 V C -1.046 174.916 176.094 -0.220 0.000 1.035 257 V CA -0.441 61.761 62.300 -0.163 0.000 1.084 257 V CB 1.150 32.867 31.823 -0.177 0.000 0.953 257 V HN 0.278 nan 8.190 nan 0.000 0.483 258 P HA 0.330 nan 4.420 nan 0.000 0.252 258 P C -0.592 176.451 177.300 -0.428 0.000 1.727 258 P CA 0.274 63.199 63.100 -0.291 0.000 1.134 258 P CB 0.513 32.133 31.700 -0.135 0.000 1.876 259 I N 3.321 123.536 120.570 -0.592 0.000 2.608 259 I HA 0.493 4.663 4.170 -0.000 0.000 0.295 259 I C -1.341 174.317 176.117 -0.765 0.000 1.049 259 I CA -1.349 59.652 61.300 -0.499 0.000 1.063 259 I CB 1.956 39.784 38.000 -0.287 0.000 1.248 259 I HN 0.021 nan 8.210 nan 0.000 0.424 260 Y N 5.909 126.177 120.300 -0.053 0.000 2.562 260 Y HA 0.623 5.173 4.550 -0.000 0.000 0.343 260 Y C -0.371 175.398 175.900 -0.218 0.000 1.025 260 Y CA -0.742 57.306 58.100 -0.087 0.000 1.082 260 Y CB 1.857 40.309 38.460 -0.013 0.000 1.264 260 Y HN 0.272 nan 8.280 nan 0.000 0.478 261 I N 1.584 122.111 120.570 -0.071 0.000 2.474 261 I HA 0.398 4.568 4.170 -0.000 0.000 0.294 261 I C -0.630 175.339 176.117 -0.247 0.000 1.005 261 I CA -0.777 60.410 61.300 -0.188 0.000 1.113 261 I CB 2.041 40.002 38.000 -0.066 0.000 1.289 261 I HN 0.587 nan 8.210 nan 0.000 0.436 262 E N 4.420 124.419 120.200 -0.334 0.000 2.266 262 E HA 0.621 4.971 4.350 -0.000 0.000 0.268 262 E C -1.592 175.004 176.600 -0.008 0.000 0.879 262 E CA -0.424 55.884 56.400 -0.154 0.000 0.762 262 E CB 2.108 31.693 29.700 -0.191 0.000 1.199 262 E HN 0.582 nan 8.360 nan 0.000 0.422 263 S N 1.577 117.346 115.700 0.115 0.000 2.548 263 S HA 0.491 4.961 4.470 -0.000 0.000 0.286 263 S C -0.892 173.883 174.600 0.291 0.000 1.098 263 S CA -0.746 57.537 58.200 0.138 0.000 0.930 263 S CB 1.703 64.900 63.200 -0.005 0.000 1.070 263 S HN 0.483 nan 8.310 nan 0.000 0.480 264 V N 1.237 121.329 119.914 0.297 0.000 2.581 264 V HA 0.598 4.718 4.120 -0.000 0.000 0.303 264 V C 1.241 177.529 176.094 0.323 0.000 1.041 264 V CA -0.639 61.826 62.300 0.274 0.000 0.907 264 V CB 0.977 32.911 31.823 0.185 0.000 0.994 264 V HN 0.844 nan 8.190 nan 0.000 0.442 265 I N 4.474 125.198 120.570 0.257 0.000 2.181 265 I HA -0.091 4.078 4.170 -0.000 0.000 0.247 265 I C -0.222 176.051 176.117 0.259 0.000 1.081 265 I CA 2.301 63.737 61.300 0.227 0.000 1.340 265 I CB -0.755 37.247 38.000 0.004 0.000 1.036 265 I HN 0.758 nan 8.210 nan 0.000 0.417 266 P HA -0.195 nan 4.420 nan 0.000 0.219 266 P C 1.242 178.532 177.300 -0.016 0.000 1.146 266 P CA 1.835 65.018 63.100 0.138 0.000 0.808 266 P CB -0.459 31.223 31.700 -0.030 0.000 0.779 267 H N -2.562 116.536 119.070 0.048 0.000 2.547 267 H HA 0.096 4.652 4.556 -0.000 0.000 0.272 267 H C 1.377 176.580 175.328 -0.209 0.000 0.989 267 H CA 0.381 56.362 56.048 -0.113 0.000 1.214 267 H CB -0.464 29.167 29.762 -0.218 0.000 1.389 267 H HN 0.138 nan 8.280 nan 0.000 0.577 268 F N -0.847 119.080 119.950 -0.039 0.000 2.530 268 F HA 0.094 4.621 4.527 -0.000 0.000 0.292 268 F C 1.459 177.328 175.800 0.115 0.000 1.109 268 F CA 0.612 58.498 58.000 -0.192 0.000 1.450 268 F CB 0.421 39.086 39.000 -0.559 0.000 1.114 268 F HN 0.052 nan 8.300 nan 0.000 0.560 269 L N -1.177 120.237 121.223 0.317 0.000 2.717 269 L HA 0.272 4.612 4.340 -0.000 0.000 0.239 269 L C 0.019 176.999 176.870 0.183 0.000 1.086 269 L CA 0.134 55.155 54.840 0.302 0.000 0.897 269 L CB 0.301 42.527 42.059 0.277 0.000 1.214 269 L HN -0.113 nan 8.230 nan 0.000 0.508 270 L N -0.071 121.162 121.223 0.016 0.000 2.313 270 L HA 0.510 4.850 4.340 -0.000 0.000 0.268 270 L C -1.054 175.742 176.870 -0.122 0.000 1.010 270 L CA -0.735 53.924 54.840 -0.302 0.000 0.814 270 L CB 1.791 43.506 42.059 -0.573 0.000 1.304 270 L HN 0.054 nan 8.230 nan 0.000 0.441 271 D N -2.240 118.103 120.400 -0.095 0.000 2.610 271 D HA 0.249 4.889 4.640 -0.000 0.000 0.271 271 D C 0.285 176.647 176.300 0.103 0.000 1.174 271 D CA -0.905 53.134 54.000 0.064 0.000 0.949 271 D CB 1.217 42.087 40.800 0.118 0.000 1.430 271 D HN 0.527 nan 8.370 nan 0.000 0.467 272 K N -0.823 119.621 120.400 0.075 0.000 2.160 272 K HA -0.256 4.064 4.320 -0.000 0.000 0.206 272 K C 1.595 178.226 176.600 0.051 0.000 1.047 272 K CA 2.118 58.437 56.287 0.053 0.000 0.930 272 K CB -1.030 31.475 32.500 0.008 0.000 0.720 272 K HN 0.577 nan 8.250 nan 0.000 0.450 273 T N -1.518 113.071 114.554 0.060 0.000 2.849 273 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 273 T C 1.677 176.361 174.700 -0.027 0.000 1.066 273 T CA 0.946 63.041 62.100 -0.008 0.000 1.130 273 T CB -0.555 68.286 68.868 -0.044 0.000 0.864 273 T HN 0.297 nan 8.240 nan 0.000 0.481 274 Y N 2.055 122.261 120.300 -0.156 0.000 2.274 274 Y HA 0.207 4.757 4.550 -0.000 0.000 0.290 274 Y C 2.826 178.676 175.900 -0.083 0.000 1.145 274 Y CA 0.579 58.520 58.100 -0.263 0.000 1.203 274 Y CB -0.661 37.407 38.460 -0.653 0.000 0.984 274 Y HN 0.390 nan 8.280 nan 0.000 0.533 275 A N -0.456 122.443 122.820 0.132 0.000 2.278 275 A HA 0.059 4.379 4.320 -0.000 0.000 0.212 275 A C 1.268 178.854 177.584 0.004 0.000 1.213 275 A CA 0.374 52.475 52.037 0.106 0.000 0.840 275 A CB -0.385 18.678 19.000 0.106 0.000 0.866 275 A HN 0.486 nan 8.150 nan 0.000 0.489 276 E N -0.724 119.456 120.200 -0.033 0.000 2.548 276 E HA 0.118 4.468 4.350 -0.000 0.000 0.206 276 E C 1.063 177.618 176.600 -0.075 0.000 1.005 276 E CA -0.271 56.074 56.400 -0.092 0.000 0.951 276 E CB 0.329 29.955 29.700 -0.123 0.000 1.035 276 E HN 0.473 nan 8.360 nan 0.000 0.470 277 R N 0.855 121.327 120.500 -0.046 0.000 2.275 277 R HA 0.088 4.428 4.340 -0.000 0.000 0.199 277 R C 0.794 177.079 176.300 -0.027 0.000 0.989 277 R CA 0.524 56.597 56.100 -0.046 0.000 1.016 277 R CB 0.249 30.527 30.300 -0.037 0.000 0.918 277 R HN 0.146 nan 8.270 nan 0.000 0.473 278 G N 0.199 108.988 108.800 -0.019 0.000 2.731 278 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 278 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 278 G C 0.261 175.160 174.900 -0.002 0.000 1.395 278 G CA -0.453 44.642 45.100 -0.010 0.000 0.870 278 G HN 0.590 nan 8.290 nan 0.000 0.591 279 G N -0.754 108.047 108.800 0.001 0.000 2.645 279 G HA2 0.075 4.035 3.960 -0.000 0.000 0.239 279 G HA3 0.075 4.035 3.960 -0.000 0.000 0.239 279 G C 1.382 176.268 174.900 -0.023 0.000 1.331 279 G CA 1.304 46.400 45.100 -0.007 0.000 0.890 279 G HN 2.288 nan 8.290 nan 0.000 0.572 280 V N 0.407 120.297 119.914 -0.041 0.000 2.626 280 V HA -0.031 4.089 4.120 -0.000 0.000 0.252 280 V C 2.631 178.659 176.094 -0.110 0.000 1.067 280 V CA 3.205 65.457 62.300 -0.081 0.000 1.081 280 V CB -0.270 31.502 31.823 -0.084 0.000 0.686 280 V HN 0.862 nan 8.190 nan 0.000 0.468 281 E N 0.943 121.109 120.200 -0.057 0.000 2.077 281 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 281 E C 2.070 178.702 176.600 0.053 0.000 0.989 281 E CA 1.964 58.353 56.400 -0.019 0.000 0.800 281 E CB -0.558 29.158 29.700 0.026 0.000 0.746 281 E HN 0.639 nan 8.360 nan 0.000 0.452 282 A N 0.040 122.892 122.820 0.054 0.000 1.929 282 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 282 A C 2.241 179.862 177.584 0.062 0.000 1.176 282 A CA 1.403 53.508 52.037 0.114 0.000 0.628 282 A CB -0.467 18.563 19.000 0.050 0.000 0.816 282 A HN 0.333 nan 8.150 nan 0.000 0.444 283 M N -0.428 119.147 119.600 -0.041 0.000 2.358 283 M HA -0.142 4.338 4.480 -0.000 0.000 0.264 283 M C 1.753 177.942 176.300 -0.185 0.000 1.064 283 M CA 1.248 56.492 55.300 -0.094 0.000 1.093 283 M CB -0.280 32.255 32.600 -0.108 0.000 1.401 283 M HN 0.315 nan 8.290 nan 0.000 0.440 284 K N -0.465 119.722 120.400 -0.356 0.000 2.283 284 K HA -0.126 4.194 4.320 -0.000 0.000 0.202 284 K C 0.427 176.688 176.600 -0.565 0.000 1.048 284 K CA 1.021 56.880 56.287 -0.715 0.000 0.948 284 K CB 0.068 31.823 32.500 -1.243 0.000 0.742 284 K HN 0.374 nan 8.250 nan 0.000 0.458 285 Y N 0.242 120.527 120.300 -0.024 0.000 2.658 285 Y HA 0.195 4.745 4.550 -0.000 0.000 0.276 285 Y C 0.126 176.027 175.900 0.002 0.000 1.167 285 Y CA -0.541 57.560 58.100 0.002 0.000 1.230 285 Y CB 0.417 38.898 38.460 0.036 0.000 1.144 285 Y HN -0.141 nan 8.280 nan 0.000 0.529 286 I N 3.494 124.092 120.570 0.047 0.000 2.312 286 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 286 I C 0.101 176.225 176.117 0.010 0.000 1.031 286 I CA -0.187 61.094 61.300 -0.032 0.000 1.293 286 I CB -0.100 37.790 38.000 -0.183 0.000 1.403 286 I HN 0.318 nan 8.210 nan 0.000 0.484 287 M N 4.102 123.767 119.600 0.108 0.000 2.924 287 M HA 0.659 5.139 4.480 -0.000 0.000 0.271 287 M C -1.229 175.285 176.300 0.357 0.000 1.280 287 M CA -0.718 54.698 55.300 0.193 0.000 0.813 287 M CB 2.561 35.233 32.600 0.120 0.000 1.658 287 M HN 0.144 nan 8.290 nan 0.000 0.467 288 S N 1.041 116.932 115.700 0.319 0.000 2.614 288 S HA 0.676 5.146 4.470 -0.000 0.000 0.288 288 S C -2.749 171.840 174.600 -0.017 0.000 1.137 288 S CA -0.994 57.383 58.200 0.294 0.000 0.992 288 S CB 1.928 65.423 63.200 0.491 0.000 1.026 288 S HN 0.493 nan 8.310 nan 0.000 0.486 289 P HA 0.262 nan 4.420 nan 0.000 0.269 289 P C -2.562 174.825 177.300 0.145 0.000 1.215 289 P CA -1.056 62.007 63.100 -0.062 0.000 0.780 289 P CB -0.267 31.304 31.700 -0.216 0.000 0.898 290 P HA 0.039 nan 4.420 nan 0.000 0.270 290 P C -0.287 177.151 177.300 0.230 0.000 1.227 290 P CA 0.119 63.335 63.100 0.195 0.000 0.788 290 P CB 0.325 32.050 31.700 0.043 0.000 0.926 291 L N 1.796 123.136 121.223 0.196 0.000 2.456 291 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 291 L C 1.358 178.292 176.870 0.108 0.000 1.189 291 L CA 0.048 54.989 54.840 0.169 0.000 0.846 291 L CB 0.063 42.166 42.059 0.074 0.000 1.111 291 L HN 0.341 nan 8.230 nan 0.000 0.475 292 R N 1.015 121.568 120.500 0.088 0.000 2.843 292 R HA 0.269 4.609 4.340 -0.000 0.000 0.232 292 R C -0.652 175.661 176.300 0.022 0.000 1.305 292 R CA -0.959 55.153 56.100 0.020 0.000 1.096 292 R CB 0.392 30.673 30.300 -0.031 0.000 1.455 292 R HN 0.554 nan 8.270 nan 0.000 0.520 293 D N 1.732 122.134 120.400 0.004 0.000 2.455 293 D HA -0.067 4.573 4.640 -0.000 0.000 0.241 293 D C 0.796 177.111 176.300 0.026 0.000 1.138 293 D CA 0.225 54.232 54.000 0.011 0.000 0.877 293 D CB 0.990 41.790 40.800 -0.001 0.000 1.187 293 D HN 0.440 nan 8.370 nan 0.000 0.451 294 K N 4.103 124.530 120.400 0.044 0.000 2.360 294 K HA -0.198 4.122 4.320 -0.000 0.000 0.201 294 K C 1.765 178.403 176.600 0.064 0.000 1.046 294 K CA 0.938 57.264 56.287 0.066 0.000 0.940 294 K CB -0.155 32.395 32.500 0.083 0.000 0.748 294 K HN 0.421 nan 8.250 nan 0.000 0.465 295 R N 0.817 121.343 120.500 0.043 0.000 2.200 295 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 295 R C 1.107 177.432 176.300 0.042 0.000 1.127 295 R CA 1.452 57.577 56.100 0.043 0.000 0.989 295 R CB -0.585 29.731 30.300 0.026 0.000 0.869 295 R HN 0.276 nan 8.270 nan 0.000 0.459 296 N N 1.199 119.912 118.700 0.021 0.000 2.409 296 N HA -0.095 4.645 4.740 -0.000 0.000 0.179 296 N C 1.522 177.029 175.510 -0.005 0.000 1.032 296 N CA 0.941 53.984 53.050 -0.010 0.000 0.898 296 N CB 0.012 38.466 38.487 -0.056 0.000 0.971 296 N HN 0.523 nan 8.380 nan 0.000 0.441 297 Q N 1.036 120.871 119.800 0.058 0.000 2.084 297 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 297 Q C 1.994 178.165 176.000 0.285 0.000 0.978 297 Q CA 1.152 57.034 55.803 0.132 0.000 0.844 297 Q CB -0.071 28.824 28.738 0.263 0.000 0.898 297 Q HN 0.300 nan 8.270 nan 0.000 0.426 298 K N 0.741 121.296 120.400 0.258 0.000 2.057 298 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 298 K C 2.032 178.763 176.600 0.219 0.000 1.049 298 K CA 1.115 57.567 56.287 0.275 0.000 0.931 298 K CB 0.027 32.626 32.500 0.165 0.000 0.714 298 K HN 0.012 nan 8.250 nan 0.000 0.440 299 V N 1.932 121.920 119.914 0.123 0.000 2.287 299 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 299 V C 2.353 178.493 176.094 0.076 0.000 1.053 299 V CA 1.777 64.129 62.300 0.086 0.000 1.027 299 V CB -0.392 31.452 31.823 0.035 0.000 0.646 299 V HN 0.338 nan 8.190 nan 0.000 0.447 300 L N -2.025 119.187 121.223 -0.018 0.000 2.056 300 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 300 L C 2.451 179.383 176.870 0.104 0.000 1.078 300 L CA 1.968 56.728 54.840 -0.134 0.000 0.749 300 L CB -0.582 41.107 42.059 -0.618 0.000 0.901 300 L HN 0.376 nan 8.230 nan 0.000 0.433 301 W N 0.780 122.226 121.300 0.243 0.000 2.335 301 W HA -0.214 4.446 4.660 -0.000 0.000 0.311 301 W C 2.454 179.055 176.519 0.136 0.000 1.213 301 W CA 0.837 58.344 57.345 0.271 0.000 1.274 301 W CB -0.260 29.322 29.460 0.204 0.000 1.148 301 W HN 0.166 nan 8.180 nan 0.000 0.498 302 D N -0.129 120.460 120.400 0.316 0.000 2.117 302 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 302 D C 2.193 178.520 176.300 0.046 0.000 0.987 302 D CA 1.869 55.961 54.000 0.154 0.000 0.829 302 D CB -0.922 39.951 40.800 0.121 0.000 0.961 302 D HN 0.125 nan 8.370 nan 0.000 0.460 303 A N 0.578 123.454 122.820 0.094 0.000 1.933 303 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 303 A C 2.168 179.758 177.584 0.009 0.000 1.175 303 A CA 0.905 52.980 52.037 0.063 0.000 0.628 303 A CB -0.604 18.527 19.000 0.219 0.000 0.814 303 A HN 0.234 nan 8.150 nan 0.000 0.444 304 L N -0.355 120.942 121.223 0.123 0.000 2.056 304 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 304 L C 2.681 179.593 176.870 0.070 0.000 1.078 304 L CA 2.057 56.980 54.840 0.138 0.000 0.749 304 L CB -0.684 41.510 42.059 0.225 0.000 0.901 304 L HN 0.320 nan 8.230 nan 0.000 0.433 305 A N -1.383 121.482 122.820 0.075 0.000 1.978 305 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 305 A C 2.083 179.621 177.584 -0.077 0.000 1.170 305 A CA 1.545 53.600 52.037 0.030 0.000 0.636 305 A CB -0.445 18.582 19.000 0.046 0.000 0.810 305 A HN 0.594 nan 8.150 nan 0.000 0.448 306 Q N -1.670 117.980 119.800 -0.249 0.000 2.360 306 Q HA 0.176 4.516 4.340 -0.000 0.000 0.202 306 Q C 1.162 176.955 176.000 -0.345 0.000 0.915 306 Q CA 0.725 56.268 55.803 -0.434 0.000 0.943 306 Q CB 0.318 28.472 28.738 -0.973 0.000 1.064 306 Q HN 0.957 nan 8.270 nan 0.000 0.511 307 G N 0.559 109.268 108.800 -0.151 0.000 2.143 307 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.249 307 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.249 307 G C 0.487 175.506 174.900 0.198 0.000 0.981 307 G CA 0.314 45.432 45.100 0.031 0.000 0.665 307 G HN 0.310 nan 8.290 nan 0.000 0.528 308 F N 0.276 120.260 119.950 0.057 0.000 2.186 308 F HA 0.315 4.842 4.527 -0.000 0.000 0.299 308 F C 1.979 177.799 175.800 0.033 0.000 1.090 308 F CA -0.159 57.863 58.000 0.036 0.000 1.307 308 F CB -0.324 38.693 39.000 0.027 0.000 1.019 308 F HN 0.203 nan 8.300 nan 0.000 0.489 309 I N 1.095 121.804 120.570 0.233 0.000 2.325 309 I HA 0.047 4.217 4.170 -0.000 0.000 0.291 309 I C 0.953 177.149 176.117 0.132 0.000 1.019 309 I CA -0.225 61.163 61.300 0.147 0.000 1.302 309 I CB 1.166 39.255 38.000 0.147 0.000 1.401 309 I HN 0.016 nan 8.210 nan 0.000 0.485 310 D N 3.473 123.939 120.400 0.111 0.000 2.120 310 D HA -0.032 4.608 4.640 -0.000 0.000 0.202 310 D C 0.836 177.195 176.300 0.099 0.000 0.972 310 D CA 1.367 55.434 54.000 0.110 0.000 0.837 310 D CB 0.363 41.244 40.800 0.135 0.000 0.989 310 D HN 0.626 nan 8.370 nan 0.000 0.469 311 T N -1.826 112.798 114.554 0.117 0.000 2.916 311 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 311 T C -0.573 174.221 174.700 0.156 0.000 1.064 311 T CA -0.861 61.330 62.100 0.151 0.000 1.011 311 T CB 2.669 71.696 68.868 0.266 0.000 1.152 311 T HN -0.224 nan 8.240 nan 0.000 0.510 312 V N 1.268 121.263 119.914 0.134 0.000 2.483 312 V HA 0.781 4.901 4.120 -0.000 0.000 0.297 312 V C 0.684 176.861 176.094 0.140 0.000 1.027 312 V CA -0.218 62.159 62.300 0.128 0.000 0.855 312 V CB 1.157 32.975 31.823 -0.008 0.000 0.995 312 V HN 1.328 nan 8.190 nan 0.000 0.424 313 G N 2.492 111.404 108.800 0.186 0.000 3.209 313 G HA2 0.621 4.581 3.960 -0.000 0.000 0.236 313 G HA3 0.621 4.581 3.960 -0.000 0.000 0.236 313 G C 0.615 175.594 174.900 0.132 0.000 1.329 313 G CA 0.402 45.610 45.100 0.180 0.000 1.015 313 G HN 0.668 nan 8.290 nan 0.000 0.571 314 T N -4.204 110.412 114.554 0.105 0.000 3.028 314 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 314 T C 0.705 175.423 174.700 0.030 0.000 0.979 314 T CA 1.261 63.414 62.100 0.088 0.000 1.004 314 T CB 0.177 69.111 68.868 0.111 0.000 1.120 314 T HN 0.707 nan 8.240 nan 0.000 0.482 315 D N 1.411 121.745 120.400 -0.110 0.000 2.746 315 D HA -0.215 4.425 4.640 -0.000 0.000 0.236 315 D C -0.245 176.106 176.300 0.085 0.000 1.129 315 D CA 0.528 54.360 54.000 -0.280 0.000 0.691 315 D CB -2.462 38.184 40.800 -0.257 0.000 1.077 315 D HN 0.841 nan 8.370 nan 0.000 0.432 316 H N 0.345 119.435 119.070 0.033 0.000 3.187 316 H HA 0.267 4.823 4.556 -0.000 0.000 0.286 316 H C -0.438 174.941 175.328 0.085 0.000 0.944 316 H CA 0.999 57.070 56.048 0.038 0.000 1.429 316 H CB 0.124 29.884 29.762 -0.004 0.000 1.483 316 H HN 0.275 nan 8.280 nan 0.000 0.555 317 C N 10.303 129.385 119.300 -0.363 0.000 3.362 317 C HA 0.309 4.769 4.460 -0.000 0.000 0.276 317 C C -2.786 171.871 174.990 -0.554 0.000 1.102 317 C CA -1.370 57.422 59.018 -0.376 0.000 1.361 317 C CB -0.086 27.584 27.740 -0.116 0.000 1.822 317 C HN 0.771 nan 8.230 nan 0.000 0.538 318 P HA 0.430 nan 4.420 nan 0.000 0.281 318 P C -0.996 175.940 177.300 -0.606 0.000 1.252 318 P CA 0.298 63.070 63.100 -0.548 0.000 0.778 318 P CB 0.927 32.365 31.700 -0.437 0.000 0.895 319 F N 0.689 120.622 119.950 -0.028 0.000 2.613 319 F HA 0.298 4.825 4.527 -0.000 0.000 0.310 319 F C 0.468 176.346 175.800 0.129 0.000 1.085 319 F CA -0.602 57.430 58.000 0.054 0.000 0.945 319 F CB 1.523 40.562 39.000 0.066 0.000 1.298 319 F HN 0.163 nan 8.300 nan 0.000 0.455 320 D N 0.265 120.858 120.400 0.322 0.000 2.283 320 D HA 0.160 4.800 4.640 -0.000 0.000 0.248 320 D C 1.238 177.651 176.300 0.189 0.000 1.072 320 D CA 0.272 54.413 54.000 0.234 0.000 0.929 320 D CB 1.690 42.579 40.800 0.148 0.000 1.182 320 D HN 0.735 nan 8.370 nan 0.000 0.433 321 T N -1.346 113.286 114.554 0.130 0.000 2.803 321 T HA -0.244 4.106 4.350 -0.000 0.000 0.269 321 T C 1.448 176.142 174.700 -0.010 0.000 1.052 321 T CA 1.333 63.425 62.100 -0.013 0.000 1.136 321 T CB -0.058 68.777 68.868 -0.056 0.000 0.864 321 T HN 0.530 nan 8.240 nan 0.000 0.467 322 E N 1.162 121.376 120.200 0.024 0.000 2.077 322 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 322 E C 2.447 179.045 176.600 -0.003 0.000 0.989 322 E CA 1.264 57.670 56.400 0.011 0.000 0.800 322 E CB -0.187 29.529 29.700 0.028 0.000 0.746 322 E HN 0.704 nan 8.360 nan 0.000 0.452 323 Q N -0.153 119.660 119.800 0.022 0.000 2.119 323 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 323 Q C 2.196 178.126 176.000 -0.117 0.000 0.972 323 Q CA 0.873 56.663 55.803 -0.022 0.000 0.847 323 Q CB 0.085 28.860 28.738 0.061 0.000 0.903 323 Q HN 0.048 nan 8.270 nan 0.000 0.433 324 K N 0.838 121.183 120.400 -0.092 0.000 2.103 324 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 324 K C 1.890 178.416 176.600 -0.123 0.000 1.048 324 K CA 0.918 57.121 56.287 -0.140 0.000 0.930 324 K CB -0.254 32.171 32.500 -0.124 0.000 0.716 324 K HN 0.286 nan 8.250 nan 0.000 0.444 325 L N 1.056 122.226 121.223 -0.088 0.000 2.549 325 L HA -0.079 4.261 4.340 -0.000 0.000 0.229 325 L C 1.988 178.812 176.870 -0.077 0.000 1.158 325 L CA 0.179 54.976 54.840 -0.071 0.000 0.842 325 L CB -0.377 41.652 42.059 -0.050 0.000 0.952 325 L HN 0.100 nan 8.230 nan 0.000 0.452 326 L N -0.308 120.853 121.223 -0.103 0.000 2.450 326 L HA -0.109 4.231 4.340 -0.000 0.000 0.224 326 L C 1.705 178.504 176.870 -0.118 0.000 1.149 326 L CA 0.909 55.681 54.840 -0.113 0.000 0.816 326 L CB -0.479 41.491 42.059 -0.150 0.000 0.932 326 L HN 0.326 nan 8.230 nan 0.000 0.449 327 G N -0.292 108.440 108.800 -0.113 0.000 4.044 327 G HA2 0.089 4.049 3.960 -0.000 0.000 0.297 327 G HA3 0.089 4.049 3.960 -0.000 0.000 0.297 327 G C 1.158 176.028 174.900 -0.048 0.000 1.101 327 G CA -0.297 44.745 45.100 -0.097 0.000 0.884 327 G HN 0.366 nan 8.290 nan 0.000 0.538 328 K N -0.198 120.176 120.400 -0.043 0.000 2.283 328 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 328 K C 1.408 178.006 176.600 -0.003 0.000 1.048 328 K CA 0.929 57.206 56.287 -0.017 0.000 0.948 328 K CB 0.189 32.675 32.500 -0.022 0.000 0.742 328 K HN 0.126 nan 8.250 nan 0.000 0.458 329 E N 0.797 120.983 120.200 -0.022 0.000 2.102 329 E HA 0.099 4.449 4.350 -0.000 0.000 0.190 329 E C 0.222 176.813 176.600 -0.015 0.000 0.971 329 E CA 0.778 57.166 56.400 -0.020 0.000 0.821 329 E CB 0.473 30.148 29.700 -0.042 0.000 0.777 329 E HN 0.411 nan 8.360 nan 0.000 0.460 330 A N 0.646 123.440 122.820 -0.044 0.000 2.427 330 A HA 0.399 4.719 4.320 -0.000 0.000 0.298 330 A C 0.243 177.772 177.584 -0.092 0.000 1.036 330 A CA -0.722 51.262 52.037 -0.088 0.000 0.701 330 A CB 0.305 19.186 19.000 -0.197 0.000 1.250 330 A HN 0.130 nan 8.150 nan 0.000 0.412 331 F N 1.776 121.743 119.950 0.028 0.000 2.250 331 F HA -0.139 4.388 4.527 -0.000 0.000 0.301 331 F C 1.977 177.779 175.800 0.003 0.000 1.077 331 F CA 1.895 59.912 58.000 0.029 0.000 1.348 331 F CB -1.203 37.869 39.000 0.119 0.000 1.040 331 F HN 0.475 nan 8.300 nan 0.000 0.509 332 T N -2.052 112.120 114.554 -0.637 0.000 3.051 332 T HA 0.150 4.500 4.350 -0.000 0.000 0.269 332 T C 1.659 176.214 174.700 -0.242 0.000 1.127 332 T CA 0.700 62.558 62.100 -0.404 0.000 1.107 332 T CB -0.546 68.022 68.868 -0.501 0.000 0.898 332 T HN 0.448 nan 8.240 nan 0.000 0.517 333 A N 0.610 123.295 122.820 -0.226 0.000 2.348 333 A HA 0.511 4.831 4.320 -0.000 0.000 0.224 333 A C 0.813 178.260 177.584 -0.228 0.000 1.227 333 A CA -0.524 51.376 52.037 -0.228 0.000 0.885 333 A CB -0.236 18.645 19.000 -0.197 0.000 0.933 333 A HN 0.606 nan 8.150 nan 0.000 0.506 334 I N 2.910 123.373 120.570 -0.179 0.000 2.436 334 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 334 I C -2.087 173.861 176.117 -0.282 0.000 1.083 334 I CA -1.914 59.268 61.300 -0.197 0.000 1.372 334 I CB 0.974 38.899 38.000 -0.125 0.000 1.408 334 I HN 0.104 nan 8.210 nan 0.000 0.516 335 P HA -0.003 nan 4.420 nan 0.000 0.266 335 P C -0.904 176.204 177.300 -0.320 0.000 1.215 335 P CA 0.144 62.875 63.100 -0.615 0.000 0.763 335 P CB 0.163 31.077 31.700 -1.310 0.000 0.806 336 N N 1.993 120.689 118.700 -0.005 0.000 2.497 336 N HA 0.447 5.187 4.740 -0.000 0.000 0.268 336 N C 0.467 176.196 175.510 0.364 0.000 1.171 336 N CA 0.066 53.231 53.050 0.192 0.000 0.948 336 N CB 0.474 39.168 38.487 0.346 0.000 1.069 336 N HN 0.607 nan 8.380 nan 0.000 0.460 337 G N 1.346 110.313 108.800 0.278 0.000 2.343 337 G HA2 0.222 4.182 3.960 -0.000 0.000 0.298 337 G HA3 0.222 4.182 3.960 -0.000 0.000 0.298 337 G C -1.549 173.459 174.900 0.179 0.000 1.644 337 G CA -0.841 44.416 45.100 0.262 0.000 0.958 337 G HN 0.409 nan 8.290 nan 0.000 0.702 338 I N 2.135 122.743 120.570 0.063 0.000 2.686 338 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 338 I C -2.270 173.799 176.117 -0.080 0.000 1.114 338 I CA -2.347 58.950 61.300 -0.005 0.000 1.038 338 I CB 3.482 41.468 38.000 -0.023 0.000 1.238 338 I HN 0.306 nan 8.210 nan 0.000 0.420 339 P HA 0.374 nan 4.420 nan 0.000 0.282 339 P C -0.392 177.020 177.300 0.187 0.000 1.249 339 P CA -0.247 62.813 63.100 -0.066 0.000 0.806 339 P CB 2.359 33.946 31.700 -0.189 0.000 0.984 340 A N 2.411 125.483 122.820 0.420 0.000 2.577 340 A HA 0.057 4.377 4.320 -0.000 0.000 0.195 340 A C 1.421 179.058 177.584 0.090 0.000 1.407 340 A CA -0.116 52.087 52.037 0.277 0.000 1.056 340 A CB -1.156 18.035 19.000 0.318 0.000 1.165 340 A HN 0.460 nan 8.150 nan 0.000 0.472 341 I N 0.394 120.904 120.570 -0.099 0.000 2.399 341 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 341 I C 1.917 177.933 176.117 -0.169 0.000 1.146 341 I CA 2.239 63.356 61.300 -0.305 0.000 1.412 341 I CB 0.162 37.664 38.000 -0.829 0.000 1.076 341 I HN 0.603 nan 8.210 nan 0.000 0.432 342 E N -0.104 120.026 120.200 -0.116 0.000 2.318 342 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 342 E C 1.002 177.600 176.600 -0.004 0.000 0.998 342 E CA 0.690 57.062 56.400 -0.046 0.000 0.859 342 E CB 0.248 29.942 29.700 -0.010 0.000 0.812 342 E HN 0.545 nan 8.360 nan 0.000 0.492 343 D N -0.151 120.245 120.400 -0.007 0.000 2.389 343 D HA -0.022 4.618 4.640 -0.000 0.000 0.206 343 D C 1.640 177.880 176.300 -0.100 0.000 1.055 343 D CA -0.090 53.888 54.000 -0.038 0.000 0.856 343 D CB 0.057 40.818 40.800 -0.066 0.000 0.957 343 D HN 0.099 nan 8.370 nan 0.000 0.509 344 R N 1.504 121.949 120.500 -0.090 0.000 2.143 344 R HA -0.181 4.159 4.340 -0.000 0.000 0.239 344 R C 1.973 178.216 176.300 -0.096 0.000 1.126 344 R CA 1.774 57.813 56.100 -0.101 0.000 0.927 344 R CB -0.417 29.847 30.300 -0.060 0.000 0.860 344 R HN -0.057 nan 8.270 nan 0.000 0.433 345 V N 1.891 121.731 119.914 -0.123 0.000 2.255 345 V HA -0.291 3.829 4.120 -0.000 0.000 0.247 345 V C 2.069 178.155 176.094 -0.014 0.000 1.051 345 V CA 2.202 64.379 62.300 -0.205 0.000 1.018 345 V CB -0.757 30.822 31.823 -0.408 0.000 0.641 345 V HN 0.463 nan 8.190 nan 0.000 0.445 346 N N 0.124 118.870 118.700 0.077 0.000 2.166 346 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 346 N C 1.812 177.423 175.510 0.168 0.000 1.019 346 N CA 1.326 54.498 53.050 0.204 0.000 0.856 346 N CB -0.402 38.203 38.487 0.197 0.000 0.993 346 N HN 0.403 nan 8.380 nan 0.000 0.426 347 L N 0.115 121.387 121.223 0.081 0.000 2.027 347 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 347 L C 2.237 179.221 176.870 0.190 0.000 1.074 347 L CA 0.567 55.487 54.840 0.134 0.000 0.745 347 L CB -0.333 41.646 42.059 -0.132 0.000 0.898 347 L HN 0.111 nan 8.230 nan 0.000 0.433 348 L N -1.037 120.244 121.223 0.096 0.000 2.046 348 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 348 L C 2.433 179.305 176.870 0.003 0.000 1.077 348 L CA 1.759 56.673 54.840 0.123 0.000 0.747 348 L CB -0.733 41.395 42.059 0.115 0.000 0.896 348 L HN 0.204 nan 8.230 nan 0.000 0.432 349 Y N -0.202 119.941 120.300 -0.260 0.000 2.145 349 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 349 Y C 2.369 178.060 175.900 -0.349 0.000 1.145 349 Y CA 2.406 60.126 58.100 -0.634 0.000 1.148 349 Y CB -0.722 37.397 38.460 -0.568 0.000 0.981 349 Y HN 0.194 nan 8.280 nan 0.000 0.507 350 T N -0.241 114.161 114.554 -0.254 0.000 2.643 350 T HA -0.220 4.130 4.350 -0.000 0.000 0.264 350 T C 1.409 175.720 174.700 -0.648 0.000 1.045 350 T CA 2.133 63.950 62.100 -0.471 0.000 1.155 350 T CB -0.707 67.885 68.868 -0.460 0.000 0.863 350 T HN 0.404 nan 8.240 nan 0.000 0.420 351 Y N 0.826 121.049 120.300 -0.128 0.000 2.544 351 Y HA 0.283 4.833 4.550 -0.000 0.000 0.286 351 Y C 2.380 177.976 175.900 -0.506 0.000 1.141 351 Y CA 0.107 58.076 58.100 -0.218 0.000 1.299 351 Y CB -0.433 38.017 38.460 -0.016 0.000 1.030 351 Y HN 0.271 nan 8.280 nan 0.000 0.543 352 G N -1.011 107.619 108.800 -0.283 0.000 2.599 352 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.210 352 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.210 352 G C 1.485 176.187 174.900 -0.329 0.000 1.177 352 G CA 0.711 45.637 45.100 -0.290 0.000 0.835 352 G HN 0.141 nan 8.290 nan 0.000 0.575 353 V N 0.758 120.392 119.914 -0.467 0.000 2.300 353 V HA -0.055 4.065 4.120 -0.000 0.000 0.241 353 V C 2.931 178.726 176.094 -0.498 0.000 1.034 353 V CA 2.095 64.091 62.300 -0.506 0.000 1.021 353 V CB -0.288 31.094 31.823 -0.734 0.000 0.662 353 V HN 0.422 nan 8.190 nan 0.000 0.458 354 S N 0.100 115.373 115.700 -0.711 0.000 2.356 354 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 354 S C 1.889 176.295 174.600 -0.324 0.000 1.032 354 S CA 1.693 59.595 58.200 -0.496 0.000 1.005 354 S CB -0.128 62.747 63.200 -0.542 0.000 0.867 354 S HN 0.602 nan 8.310 nan 0.000 0.449 355 R N -0.157 120.134 120.500 -0.348 0.000 2.508 355 R HA 0.326 4.666 4.340 -0.000 0.000 0.300 355 R C 0.815 176.968 176.300 -0.245 0.000 0.970 355 R CA 0.201 56.149 56.100 -0.253 0.000 1.102 355 R CB 1.013 31.171 30.300 -0.237 0.000 1.246 355 R HN 0.381 nan 8.270 nan 0.000 0.539 356 G N 0.078 108.699 108.800 -0.298 0.000 3.209 356 G HA2 0.267 4.227 3.960 -0.000 0.000 0.236 356 G HA3 0.267 4.227 3.960 -0.000 0.000 0.236 356 G C 0.023 174.795 174.900 -0.213 0.000 1.329 356 G CA -0.640 44.273 45.100 -0.312 0.000 1.015 356 G HN 0.024 nan 8.290 nan 0.000 0.571 357 R N -0.981 119.413 120.500 -0.177 0.000 2.432 357 R HA 0.205 4.545 4.340 -0.000 0.000 0.260 357 R C -0.055 176.215 176.300 -0.049 0.000 0.935 357 R CA -0.437 55.609 56.100 -0.090 0.000 1.080 357 R CB 0.198 30.466 30.300 -0.052 0.000 1.155 357 R HN 0.198 nan 8.270 nan 0.000 0.531 358 L N 2.521 123.707 121.223 -0.062 0.000 2.433 358 L HA 0.071 4.411 4.340 -0.000 0.000 0.275 358 L C -0.108 176.754 176.870 -0.014 0.000 1.128 358 L CA -0.142 54.704 54.840 0.010 0.000 0.875 358 L CB 0.474 42.571 42.059 0.062 0.000 1.171 358 L HN 0.010 nan 8.230 nan 0.000 0.463 359 D N 3.352 123.770 120.400 0.031 0.000 2.443 359 D HA -0.074 4.566 4.640 -0.000 0.000 0.239 359 D C 1.362 177.690 176.300 0.046 0.000 1.136 359 D CA 0.332 54.356 54.000 0.039 0.000 0.879 359 D CB 0.649 41.500 40.800 0.086 0.000 1.195 359 D HN 0.654 nan 8.370 nan 0.000 0.443 360 I N 3.103 123.655 120.570 -0.031 0.000 2.454 360 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 360 I C 1.344 177.461 176.117 0.000 0.000 1.156 360 I CA 0.992 62.269 61.300 -0.037 0.000 1.433 360 I CB -0.059 37.846 38.000 -0.158 0.000 1.082 360 I HN 0.572 nan 8.210 nan 0.000 0.432 361 H N -0.354 118.802 119.070 0.142 0.000 2.436 361 H HA -0.063 4.493 4.556 -0.000 0.000 0.294 361 H C 2.082 177.466 175.328 0.094 0.000 1.048 361 H CA 0.926 57.044 56.048 0.116 0.000 1.353 361 H CB -0.126 29.687 29.762 0.085 0.000 1.414 361 H HN 0.208 nan 8.280 nan 0.000 0.536 362 R N 1.167 121.786 120.500 0.199 0.000 2.115 362 R HA -0.103 4.237 4.340 -0.000 0.000 0.230 362 R C 2.101 178.478 176.300 0.129 0.000 1.111 362 R CA 0.699 56.881 56.100 0.137 0.000 0.976 362 R CB -1.003 29.367 30.300 0.116 0.000 0.870 362 R HN 0.207 nan 8.270 nan 0.000 0.445 363 F N -0.227 119.722 119.950 -0.002 0.000 2.102 363 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 363 F C 1.665 177.449 175.800 -0.027 0.000 1.105 363 F CA 1.498 59.471 58.000 -0.046 0.000 1.239 363 F CB -0.555 38.387 39.000 -0.096 0.000 0.991 363 F HN -0.132 nan 8.300 nan 0.000 0.474 364 V N 0.591 120.327 119.914 -0.295 0.000 2.358 364 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 364 V C 2.098 178.097 176.094 -0.158 0.000 1.047 364 V CA 2.245 64.348 62.300 -0.328 0.000 1.035 364 V CB -0.823 30.945 31.823 -0.093 0.000 0.658 364 V HN 0.361 nan 8.190 nan 0.000 0.452 365 D N 0.332 120.700 120.400 -0.054 0.000 2.097 365 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 365 D C 2.097 178.381 176.300 -0.026 0.000 0.984 365 D CA 1.486 55.474 54.000 -0.020 0.000 0.826 365 D CB -0.138 40.674 40.800 0.019 0.000 0.973 365 D HN 0.363 nan 8.370 nan 0.000 0.460 366 A N -0.206 122.595 122.820 -0.032 0.000 2.014 366 A HA 0.235 4.555 4.320 -0.000 0.000 0.218 366 A C 2.078 179.641 177.584 -0.034 0.000 1.163 366 A CA 1.599 53.631 52.037 -0.010 0.000 0.652 366 A CB -0.355 18.651 19.000 0.011 0.000 0.808 366 A HN 0.287 nan 8.150 nan 0.000 0.449 367 A N -2.215 120.528 122.820 -0.129 0.000 2.348 367 A HA 0.490 4.810 4.320 -0.000 0.000 0.224 367 A C 1.609 179.249 177.584 0.094 0.000 1.227 367 A CA 1.282 53.260 52.037 -0.099 0.000 0.885 367 A CB -0.049 18.695 19.000 -0.426 0.000 0.933 367 A HN 0.496 nan 8.150 nan 0.000 0.506 368 S N -2.460 113.266 115.700 0.043 0.000 4.471 368 S HA -0.004 4.466 4.470 -0.000 0.000 0.191 368 S C 1.770 176.384 174.600 0.023 0.000 1.128 368 S CA 1.109 59.333 58.200 0.039 0.000 1.153 368 S CB -0.590 62.557 63.200 -0.089 0.000 1.583 368 S HN 0.316 nan 8.310 nan 0.000 0.590 369 T N 2.581 117.133 114.554 -0.002 0.000 2.684 369 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 369 T C 1.797 176.470 174.700 -0.045 0.000 1.036 369 T CA 1.947 64.051 62.100 0.008 0.000 1.148 369 T CB -0.434 68.435 68.868 0.003 0.000 0.863 369 T HN 0.288 nan 8.240 nan 0.000 0.436 370 K N 1.837 122.208 120.400 -0.048 0.000 2.032 370 K HA 0.051 4.371 4.320 -0.000 0.000 0.209 370 K C 2.315 178.864 176.600 -0.085 0.000 1.048 370 K CA 1.558 57.794 56.287 -0.085 0.000 0.927 370 K CB -0.935 31.545 32.500 -0.034 0.000 0.712 370 K HN 0.300 nan 8.250 nan 0.000 0.441 371 A N 0.269 123.105 122.820 0.026 0.000 1.933 371 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 371 A C 2.343 179.991 177.584 0.106 0.000 1.175 371 A CA 2.019 54.128 52.037 0.119 0.000 0.628 371 A CB -0.983 18.170 19.000 0.254 0.000 0.814 371 A HN 0.404 nan 8.150 nan 0.000 0.444 372 A N -0.224 122.645 122.820 0.081 0.000 1.933 372 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 372 A C 2.123 179.745 177.584 0.063 0.000 1.175 372 A CA 1.816 53.919 52.037 0.110 0.000 0.628 372 A CB -0.379 18.714 19.000 0.154 0.000 0.814 372 A HN 0.551 nan 8.150 nan 0.000 0.444 373 K N -0.433 119.911 120.400 -0.094 0.000 2.001 373 K HA 0.015 4.335 4.320 -0.000 0.000 0.208 373 K C 1.887 178.355 176.600 -0.220 0.000 1.048 373 K CA 1.332 57.479 56.287 -0.233 0.000 0.932 373 K CB -0.396 31.843 32.500 -0.436 0.000 0.715 373 K HN 0.438 nan 8.250 nan 0.000 0.437 374 L N -0.150 120.857 121.223 -0.360 0.000 2.079 374 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 374 L C 1.386 177.921 176.870 -0.558 0.000 1.081 374 L CA 1.174 55.665 54.840 -0.582 0.000 0.752 374 L CB -0.189 41.262 42.059 -1.013 0.000 0.896 374 L HN 0.114 nan 8.230 nan 0.000 0.433 375 F N -0.334 119.601 119.950 -0.025 0.000 2.668 375 F HA 0.341 4.868 4.527 -0.000 0.000 0.297 375 F C 1.555 177.341 175.800 -0.024 0.000 1.124 375 F CA -0.061 57.928 58.000 -0.019 0.000 1.353 375 F CB -0.375 38.594 39.000 -0.052 0.000 0.992 375 F HN 0.083 nan 8.300 nan 0.000 0.524 376 G N 0.689 109.532 108.800 0.072 0.000 2.198 376 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.260 376 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.260 376 G C 0.917 175.849 174.900 0.054 0.000 1.025 376 G CA 0.608 45.733 45.100 0.043 0.000 0.769 376 G HN 0.485 nan 8.290 nan 0.000 0.507 377 L N -1.567 119.708 121.223 0.086 0.000 2.477 377 L HA 0.394 4.734 4.340 -0.000 0.000 0.220 377 L C 1.449 178.366 176.870 0.077 0.000 1.106 377 L CA -0.224 54.646 54.840 0.051 0.000 0.851 377 L CB 0.041 42.127 42.059 0.046 0.000 0.994 377 L HN 0.324 nan 8.230 nan 0.000 0.462 378 F N 3.266 123.191 119.950 -0.043 0.000 2.389 378 F HA 0.287 4.814 4.527 -0.000 0.000 0.337 378 F C -1.281 174.490 175.800 -0.049 0.000 1.112 378 F CA -1.968 56.005 58.000 -0.046 0.000 1.192 378 F CB 0.785 39.757 39.000 -0.047 0.000 1.185 378 F HN -0.187 nan 8.300 nan 0.000 0.552 379 P HA 0.056 nan 4.420 nan 0.000 0.255 379 P C 1.157 178.184 177.300 -0.455 0.000 1.248 379 P CA 0.408 62.819 63.100 -1.149 0.000 0.807 379 P CB 0.068 31.066 31.700 -1.170 0.000 1.150 380 R N 0.438 120.787 120.500 -0.252 0.000 2.096 380 R HA -0.073 4.267 4.340 -0.000 0.000 0.240 380 R C 0.594 176.822 176.300 -0.121 0.000 1.139 380 R CA 1.316 57.321 56.100 -0.157 0.000 0.952 380 R CB 0.163 30.393 30.300 -0.117 0.000 0.854 380 R HN 0.113 nan 8.270 nan 0.000 0.436 381 K N -2.387 117.965 120.400 -0.079 0.000 2.346 381 K HA 0.318 4.638 4.320 -0.000 0.000 0.238 381 K C 0.400 177.017 176.600 0.030 0.000 1.039 381 K CA -0.032 56.234 56.287 -0.034 0.000 0.861 381 K CB 1.524 34.011 32.500 -0.022 0.000 1.278 381 K HN 0.238 nan 8.250 nan 0.000 0.460 382 G N -0.128 108.688 108.800 0.028 0.000 2.176 382 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 382 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 382 G C 0.243 175.190 174.900 0.078 0.000 0.979 382 G CA 0.950 46.093 45.100 0.071 0.000 0.641 382 G HN 0.738 nan 8.290 nan 0.000 0.530 383 T N -0.944 113.632 114.554 0.037 0.000 2.739 383 T HA 0.602 4.952 4.350 -0.000 0.000 0.303 383 T C -1.456 173.250 174.700 0.009 0.000 1.389 383 T CA -0.402 61.727 62.100 0.048 0.000 1.001 383 T CB 1.247 70.188 68.868 0.121 0.000 1.436 383 T HN 0.594 nan 8.240 nan 0.000 0.500 384 I N 2.467 123.061 120.570 0.040 0.000 2.382 384 I HA 0.717 4.887 4.170 -0.000 0.000 0.285 384 I C -0.114 176.039 176.117 0.060 0.000 1.007 384 I CA -0.478 60.847 61.300 0.041 0.000 1.142 384 I CB 1.081 39.116 38.000 0.059 0.000 1.289 384 I HN 0.795 nan 8.210 nan 0.000 0.453 385 A N 4.857 127.691 122.820 0.023 0.000 2.599 385 A HA 0.548 4.868 4.320 -0.000 0.000 0.294 385 A C -0.955 176.624 177.584 -0.008 0.000 1.055 385 A CA -0.556 51.491 52.037 0.017 0.000 0.683 385 A CB 1.119 20.115 19.000 -0.007 0.000 1.278 385 A HN 0.233 nan 8.150 nan 0.000 0.412 386 V N 1.608 121.521 119.914 -0.000 0.000 2.644 386 V HA 0.374 4.494 4.120 -0.000 0.000 0.305 386 V C 1.678 177.750 176.094 -0.036 0.000 1.053 386 V CA 2.415 64.710 62.300 -0.009 0.000 1.186 386 V CB 0.339 32.163 31.823 0.002 0.000 0.895 386 V HN 2.523 nan 8.190 nan 0.000 0.490 387 G N 3.830 112.605 108.800 -0.043 0.000 2.279 387 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.223 387 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.223 387 G C 0.442 175.293 174.900 -0.080 0.000 1.015 387 G CA 0.126 45.190 45.100 -0.061 0.000 0.621 387 G HN 0.751 nan 8.290 nan 0.000 0.506 388 S N 1.515 117.165 115.700 -0.084 0.000 2.603 388 S HA 0.479 4.949 4.470 -0.000 0.000 0.268 388 S C -0.028 174.529 174.600 -0.072 0.000 1.317 388 S CA -0.421 57.721 58.200 -0.096 0.000 1.012 388 S CB 0.928 64.072 63.200 -0.094 0.000 0.926 388 S HN 0.361 nan 8.310 nan 0.000 0.539 389 D N 1.566 121.922 120.400 -0.074 0.000 2.443 389 D HA 0.240 4.880 4.640 -0.000 0.000 0.239 389 D C 0.133 176.412 176.300 -0.036 0.000 1.136 389 D CA 0.105 54.072 54.000 -0.055 0.000 0.879 389 D CB 0.514 41.276 40.800 -0.064 0.000 1.195 389 D HN 0.563 nan 8.370 nan 0.000 0.443 390 A N 2.637 125.446 122.820 -0.018 0.000 3.029 390 A HA 0.073 4.393 4.320 -0.000 0.000 0.251 390 A C -0.399 177.193 177.584 0.014 0.000 1.749 390 A CA -0.306 51.726 52.037 -0.009 0.000 1.386 390 A CB -0.450 18.541 19.000 -0.015 0.000 1.043 390 A HN 0.246 nan 8.150 nan 0.000 0.638 391 D N 1.081 121.483 120.400 0.003 0.000 2.428 391 D HA 0.538 5.178 4.640 -0.000 0.000 0.221 391 D C -0.240 176.058 176.300 -0.003 0.000 1.123 391 D CA 0.434 54.444 54.000 0.016 0.000 0.869 391 D CB 0.850 41.651 40.800 0.001 0.000 1.032 391 D HN 0.383 nan 8.370 nan 0.000 0.506 392 L N 0.977 122.209 121.223 0.015 0.000 2.333 392 L HA 0.677 5.016 4.340 -0.000 0.000 0.263 392 L C -0.578 176.320 176.870 0.047 0.000 1.014 392 L CA -1.258 53.588 54.840 0.010 0.000 0.820 392 L CB 2.375 44.438 42.059 0.007 0.000 1.352 392 L HN -0.081 nan 8.230 nan 0.000 0.421 393 V N 2.221 122.178 119.914 0.072 0.000 2.419 393 V HA 0.249 4.369 4.120 -0.000 0.000 0.287 393 V C -0.236 175.963 176.094 0.176 0.000 1.017 393 V CA -0.593 61.810 62.300 0.172 0.000 0.844 393 V CB 1.936 33.946 31.823 0.310 0.000 1.011 393 V HN 0.419 nan 8.190 nan 0.000 0.429 394 V N 5.766 125.748 119.914 0.114 0.000 2.387 394 V HA 0.229 4.349 4.120 -0.000 0.000 0.260 394 V C -0.419 175.747 176.094 0.120 0.000 1.054 394 V CA -0.251 62.085 62.300 0.061 0.000 0.967 394 V CB 0.269 32.095 31.823 0.005 0.000 1.036 394 V HN 0.718 nan 8.190 nan 0.000 0.481 395 Y N 3.648 123.938 120.300 -0.016 0.000 2.320 395 Y HA 0.441 4.991 4.550 -0.000 0.000 0.334 395 Y C 0.206 176.046 175.900 -0.100 0.000 1.055 395 Y CA -1.025 57.088 58.100 0.023 0.000 1.143 395 Y CB 1.432 40.025 38.460 0.222 0.000 1.193 395 Y HN 0.686 nan 8.280 nan 0.000 0.477 396 D N 7.782 127.917 120.400 -0.442 0.000 2.412 396 D HA 0.260 4.899 4.640 -0.000 0.000 0.224 396 D C -2.078 174.034 176.300 -0.314 0.000 1.093 396 D CA -2.532 51.273 54.000 -0.324 0.000 0.850 396 D CB 1.477 42.134 40.800 -0.238 0.000 1.046 396 D HN 0.309 nan 8.370 nan 0.000 0.507 397 P HA -0.033 nan 4.420 nan 0.000 0.249 397 P C 0.588 177.890 177.300 0.002 0.000 1.229 397 P CA 0.332 63.402 63.100 -0.050 0.000 0.788 397 P CB 0.662 32.283 31.700 -0.131 0.000 1.072 398 Q N -1.343 118.432 119.800 -0.041 0.000 2.408 398 Q HA 0.040 4.380 4.340 -0.000 0.000 0.205 398 Q C 0.531 176.539 176.000 0.012 0.000 0.919 398 Q CA -0.186 55.608 55.803 -0.016 0.000 0.932 398 Q CB -0.591 28.125 28.738 -0.037 0.000 1.058 398 Q HN 0.363 nan 8.270 nan 0.000 0.517 399 Y N 2.173 122.419 120.300 -0.090 0.000 2.497 399 Y HA 0.093 4.643 4.550 -0.000 0.000 0.334 399 Y C -0.127 175.755 175.900 -0.031 0.000 1.199 399 Y CA 0.277 58.333 58.100 -0.074 0.000 1.425 399 Y CB 0.500 38.888 38.460 -0.121 0.000 1.291 399 Y HN -0.187 nan 8.280 nan 0.000 0.562 400 R N 3.989 123.975 120.500 -0.856 0.000 2.533 400 R HA 0.642 4.982 4.340 -0.000 0.000 0.288 400 R C -0.592 175.242 176.300 -0.776 0.000 1.039 400 R CA -0.458 55.315 56.100 -0.545 0.000 0.909 400 R CB 1.455 31.590 30.300 -0.275 0.000 1.195 400 R HN 0.983 nan 8.270 nan 0.000 0.438 401 G N 0.033 108.619 108.800 -0.356 0.000 2.561 401 G HA2 0.508 4.468 3.960 -0.000 0.000 0.310 401 G HA3 0.508 4.468 3.960 -0.000 0.000 0.310 401 G C -1.324 173.622 174.900 0.077 0.000 1.292 401 G CA -0.292 44.729 45.100 -0.131 0.000 0.811 401 G HN 0.531 nan 8.290 nan 0.000 0.482 402 T N -1.860 112.782 114.554 0.146 0.000 2.909 402 T HA 0.707 5.057 4.350 -0.000 0.000 0.299 402 T C -0.433 174.402 174.700 0.224 0.000 1.073 402 T CA -0.628 61.587 62.100 0.191 0.000 0.999 402 T CB 1.619 70.581 68.868 0.157 0.000 1.098 402 T HN 0.551 nan 8.240 nan 0.000 0.477 403 I N 2.352 123.084 120.570 0.271 0.000 2.474 403 I HA 0.540 4.710 4.170 -0.000 0.000 0.287 403 I C 0.530 176.787 176.117 0.234 0.000 1.048 403 I CA -0.138 61.315 61.300 0.255 0.000 1.383 403 I CB 1.459 39.634 38.000 0.293 0.000 1.412 403 I HN 0.793 nan 8.210 nan 0.000 0.531 404 S N 3.780 119.591 115.700 0.184 0.000 2.537 404 S HA 0.196 4.665 4.470 -0.000 0.000 0.271 404 S C 0.211 174.880 174.600 0.115 0.000 1.148 404 S CA -0.638 57.655 58.200 0.155 0.000 0.868 404 S CB 1.883 65.161 63.200 0.130 0.000 1.115 404 S HN 0.470 nan 8.310 nan 0.000 0.461 405 V N 4.731 124.707 119.914 0.104 0.000 2.594 405 V HA -0.039 4.081 4.120 -0.000 0.000 0.253 405 V C 1.954 178.070 176.094 0.036 0.000 1.069 405 V CA 2.212 64.551 62.300 0.065 0.000 1.082 405 V CB -0.635 31.234 31.823 0.077 0.000 0.680 405 V HN 0.904 nan 8.190 nan 0.000 0.469 406 K N 0.368 120.796 120.400 0.047 0.000 2.360 406 K HA -0.084 4.236 4.320 -0.000 0.000 0.201 406 K C 1.472 178.071 176.600 -0.002 0.000 1.046 406 K CA 1.720 58.022 56.287 0.025 0.000 0.945 406 K CB -0.228 32.297 32.500 0.041 0.000 0.750 406 K HN 0.751 nan 8.250 nan 0.000 0.464 407 T N -2.280 112.280 114.554 0.009 0.000 3.145 407 T HA 0.046 4.396 4.350 -0.000 0.000 0.281 407 T C 0.294 174.964 174.700 -0.049 0.000 1.003 407 T CA -0.742 61.350 62.100 -0.014 0.000 0.901 407 T CB 0.042 68.947 68.868 0.062 0.000 1.112 407 T HN 0.181 nan 8.240 nan 0.000 0.535 408 Q N 0.460 120.231 119.800 -0.049 0.000 2.249 408 Q HA 0.418 4.758 4.340 -0.000 0.000 0.226 408 Q C -0.314 175.568 176.000 -0.197 0.000 0.983 408 Q CA -0.497 55.309 55.803 0.005 0.000 0.930 408 Q CB 0.491 29.252 28.738 0.038 0.000 1.193 408 Q HN 0.417 nan 8.270 nan 0.000 0.508 409 H N -0.803 118.246 119.070 -0.035 0.000 3.058 409 H HA 0.300 4.856 4.556 -0.000 0.000 0.266 409 H C -0.607 174.685 175.328 -0.061 0.000 1.135 409 H CA -0.218 55.791 56.048 -0.065 0.000 1.174 409 H CB 0.943 30.631 29.762 -0.122 0.000 1.581 409 H HN 0.246 nan 8.280 nan 0.000 0.553 410 V N 1.806 121.750 119.914 0.049 0.000 2.572 410 V HA -0.073 4.047 4.120 -0.000 0.000 0.291 410 V C 0.992 177.089 176.094 0.006 0.000 1.039 410 V CA -0.183 62.138 62.300 0.035 0.000 1.055 410 V CB 0.766 32.624 31.823 0.057 0.000 0.969 410 V HN 0.428 nan 8.190 nan 0.000 0.482 411 N N 4.890 123.595 118.700 0.008 0.000 2.926 411 N HA -0.004 4.736 4.740 -0.000 0.000 0.284 411 N C -0.032 175.474 175.510 -0.007 0.000 1.303 411 N CA -0.070 52.981 53.050 0.000 0.000 1.062 411 N CB -0.479 38.012 38.487 0.008 0.000 1.389 411 N HN 0.886 nan 8.380 nan 0.000 0.538 412 N N -0.985 117.703 118.700 -0.020 0.000 2.902 412 N HA 0.105 4.845 4.740 -0.000 0.000 0.268 412 N C -0.620 174.896 175.510 0.010 0.000 1.450 412 N CA -0.562 52.483 53.050 -0.010 0.000 0.819 412 N CB 0.649 39.096 38.487 -0.066 0.000 1.540 412 N HN 0.021 nan 8.380 nan 0.000 0.545 413 D N -1.564 118.883 120.400 0.078 0.000 2.342 413 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 413 D C -0.288 176.126 176.300 0.190 0.000 1.101 413 D CA 0.056 54.123 54.000 0.112 0.000 0.837 413 D CB -0.565 40.304 40.800 0.115 0.000 0.938 413 D HN 0.560 nan 8.370 nan 0.000 0.508 414 Y N -1.847 118.454 120.300 0.001 0.000 2.592 414 Y HA 0.502 5.052 4.550 -0.000 0.000 0.334 414 Y C -1.871 174.025 175.900 -0.007 0.000 1.136 414 Y CA -1.463 56.633 58.100 -0.008 0.000 1.042 414 Y CB 0.789 39.224 38.460 -0.043 0.000 1.325 414 Y HN -0.199 nan 8.280 nan 0.000 0.457 415 N N 0.904 119.611 118.700 0.011 0.000 2.342 415 N HA 0.311 5.051 4.740 -0.000 0.000 0.293 415 N C 0.597 176.123 175.510 0.027 0.000 1.026 415 N CA 0.216 53.233 53.050 -0.055 0.000 0.857 415 N CB 2.277 40.815 38.487 0.085 0.000 1.256 415 N HN 1.146 nan 8.380 nan 0.000 0.484 416 G N 1.806 110.504 108.800 -0.170 0.000 2.471 416 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.219 416 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.219 416 G C 0.346 174.942 174.900 -0.507 0.000 1.125 416 G CA 0.554 45.462 45.100 -0.321 0.000 0.775 416 G HN 0.578 nan 8.290 nan 0.000 0.548 417 F N 0.422 120.390 119.950 0.030 0.000 2.850 417 F HA 0.380 4.907 4.527 -0.000 0.000 0.306 417 F C 0.437 176.393 175.800 0.261 0.000 1.162 417 F CA -1.396 56.511 58.000 -0.154 0.000 1.327 417 F CB 0.334 39.035 39.000 -0.499 0.000 0.953 417 F HN -0.092 nan 8.300 nan 0.000 0.507 418 E N 0.971 121.403 120.200 0.387 0.000 2.558 418 E HA 0.294 4.644 4.350 -0.000 0.000 0.255 418 E C 1.367 178.229 176.600 0.436 0.000 0.968 418 E CA 1.251 57.867 56.400 0.360 0.000 0.939 418 E CB 0.171 30.044 29.700 0.287 0.000 0.921 418 E HN 0.586 nan 8.360 nan 0.000 0.477 419 G N 3.695 112.710 108.800 0.358 0.000 2.225 419 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.254 419 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.254 419 G C 0.104 175.197 174.900 0.322 0.000 0.988 419 G CA -0.021 45.252 45.100 0.289 0.000 0.625 419 G HN 0.452 nan 8.290 nan 0.000 0.527 420 F N 2.704 122.799 119.950 0.243 0.000 2.572 420 F HA 0.402 4.929 4.527 -0.000 0.000 0.370 420 F C 1.258 177.215 175.800 0.261 0.000 1.103 420 F CA 0.052 58.217 58.000 0.275 0.000 1.286 420 F CB 0.506 39.703 39.000 0.328 0.000 1.105 420 F HN 0.202 nan 8.300 nan 0.000 0.583 421 E N 4.179 124.606 120.200 0.378 0.000 2.319 421 E HA 0.530 4.880 4.350 -0.000 0.000 0.268 421 E C -0.603 176.148 176.600 0.252 0.000 1.050 421 E CA -0.629 55.920 56.400 0.248 0.000 0.878 421 E CB 1.575 31.355 29.700 0.133 0.000 1.066 421 E HN 0.508 nan 8.360 nan 0.000 0.406 422 I N -1.466 119.205 120.570 0.169 0.000 2.582 422 I HA 0.371 4.541 4.170 -0.000 0.000 0.292 422 I C -0.694 175.498 176.117 0.125 0.000 1.066 422 I CA -0.925 60.466 61.300 0.151 0.000 1.053 422 I CB 2.053 40.201 38.000 0.247 0.000 1.241 422 I HN 0.192 nan 8.210 nan 0.000 0.421 423 D N 4.798 125.272 120.400 0.124 0.000 2.587 423 D HA 0.456 5.096 4.640 -0.000 0.000 0.233 423 D C 0.413 176.917 176.300 0.340 0.000 1.213 423 D CA 0.267 54.365 54.000 0.163 0.000 0.827 423 D CB 1.026 41.869 40.800 0.072 0.000 1.006 423 D HN 0.944 nan 8.370 nan 0.000 0.490 424 G N 0.490 109.487 108.800 0.327 0.000 2.328 424 G HA2 0.515 4.475 3.960 -0.000 0.000 0.295 424 G HA3 0.515 4.475 3.960 -0.000 0.000 0.295 424 G C -1.447 173.384 174.900 -0.115 0.000 1.413 424 G CA -1.030 44.125 45.100 0.093 0.000 0.817 424 G HN 0.209 nan 8.290 nan 0.000 0.546 425 R N -1.075 118.936 120.500 -0.814 0.000 2.753 425 R HA 0.562 4.902 4.340 -0.000 0.000 0.272 425 R C -3.441 172.374 176.300 -0.808 0.000 1.034 425 R CA -1.387 54.324 56.100 -0.647 0.000 0.869 425 R CB 1.305 31.228 30.300 -0.628 0.000 1.264 425 R HN 0.408 nan 8.270 nan 0.000 0.481 426 P HA 0.124 nan 4.420 nan 0.000 0.276 426 P C -0.464 176.750 177.300 -0.143 0.000 1.235 426 P CA -0.193 62.879 63.100 -0.047 0.000 0.772 426 P CB 1.725 33.510 31.700 0.142 0.000 0.871 427 S N 2.231 117.868 115.700 -0.106 0.000 2.460 427 S HA 0.150 4.620 4.470 -0.000 0.000 0.226 427 S C 0.389 174.959 174.600 -0.050 0.000 1.057 427 S CA 0.377 58.514 58.200 -0.105 0.000 0.948 427 S CB 0.246 63.382 63.200 -0.106 0.000 0.822 427 S HN 0.213 nan 8.310 nan 0.000 0.512 428 V N 1.828 121.735 119.914 -0.012 0.000 2.760 428 V HA 0.633 4.753 4.120 -0.000 0.000 0.309 428 V C -1.245 174.871 176.094 0.037 0.000 1.077 428 V CA -0.703 61.596 62.300 -0.002 0.000 0.910 428 V CB 1.923 33.739 31.823 -0.013 0.000 1.008 428 V HN 0.108 nan 8.190 nan 0.000 0.424 429 V N 3.232 123.166 119.914 0.033 0.000 2.577 429 V HA 0.737 4.857 4.120 -0.000 0.000 0.303 429 V C -0.001 176.119 176.094 0.044 0.000 1.042 429 V CA -0.403 61.936 62.300 0.066 0.000 0.872 429 V CB 2.312 34.194 31.823 0.099 0.000 0.998 429 V HN 1.041 nan 8.190 nan 0.000 0.423 430 T N 1.387 115.974 114.554 0.056 0.000 2.908 430 T HA 0.828 5.178 4.350 -0.000 0.000 0.290 430 T C -0.952 173.812 174.700 0.107 0.000 1.034 430 T CA -0.795 61.340 62.100 0.057 0.000 1.010 430 T CB 1.971 70.859 68.868 0.033 0.000 1.068 430 T HN 0.332 nan 8.240 nan 0.000 0.481 431 V N 3.471 123.491 119.914 0.176 0.000 2.409 431 V HA 0.548 4.668 4.120 -0.000 0.000 0.290 431 V C 0.530 176.837 176.094 0.356 0.000 1.017 431 V CA -1.020 61.433 62.300 0.256 0.000 0.841 431 V CB 0.875 32.926 31.823 0.381 0.000 1.003 431 V HN 1.055 nan 8.190 nan 0.000 0.426 432 R N 3.674 124.284 120.500 0.184 0.000 3.322 432 R HA -0.238 4.102 4.340 -0.000 0.000 0.253 432 R C 1.282 177.718 176.300 0.226 0.000 0.987 432 R CA 0.787 56.986 56.100 0.164 0.000 0.666 432 R CB -1.326 29.027 30.300 0.089 0.000 1.072 432 R HN 1.565 nan 8.270 nan 0.000 0.447 433 G N -0.439 108.434 108.800 0.123 0.000 2.179 433 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.260 433 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.260 433 G C 0.041 174.955 174.900 0.024 0.000 0.977 433 G CA 0.679 45.812 45.100 0.054 0.000 0.641 433 G HN 0.425 nan 8.290 nan 0.000 0.533 434 K N 0.819 121.252 120.400 0.054 0.000 2.274 434 K HA 0.605 4.925 4.320 -0.000 0.000 0.262 434 K C 0.408 176.958 176.600 -0.083 0.000 0.961 434 K CA -0.771 55.450 56.287 -0.109 0.000 0.833 434 K CB 1.586 33.845 32.500 -0.402 0.000 1.102 434 K HN 0.013 nan 8.250 nan 0.000 0.436 435 V N 4.199 124.044 119.914 -0.115 0.000 2.529 435 V HA 0.033 4.153 4.120 -0.000 0.000 0.292 435 V C 0.938 176.935 176.094 -0.161 0.000 1.028 435 V CA 0.678 62.915 62.300 -0.104 0.000 1.074 435 V CB 0.766 32.527 31.823 -0.105 0.000 0.958 435 V HN 1.027 nan 8.190 nan 0.000 0.481 436 A N 4.869 127.609 122.820 -0.134 0.000 2.127 436 A HA 0.497 4.817 4.320 -0.000 0.000 0.204 436 A C 0.436 177.824 177.584 -0.326 0.000 1.243 436 A CA 0.210 52.097 52.037 -0.250 0.000 0.887 436 A CB 0.634 19.593 19.000 -0.068 0.000 0.933 436 A HN 0.588 nan 8.150 nan 0.000 0.479 437 V N 0.503 120.333 119.914 -0.140 0.000 2.569 437 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 437 V C -0.585 175.467 176.094 -0.070 0.000 1.044 437 V CA -0.612 61.635 62.300 -0.087 0.000 0.874 437 V CB 1.622 33.452 31.823 0.012 0.000 1.002 437 V HN 0.435 nan 8.190 nan 0.000 0.424 438 R N 3.420 123.874 120.500 -0.077 0.000 2.451 438 R HA 0.394 4.734 4.340 -0.000 0.000 0.307 438 R C -0.796 175.475 176.300 -0.048 0.000 0.965 438 R CA -0.405 55.658 56.100 -0.061 0.000 0.865 438 R CB 0.944 31.201 30.300 -0.070 0.000 1.174 438 R HN 0.838 nan 8.270 nan 0.000 0.455 439 D N 3.765 124.136 120.400 -0.048 0.000 2.697 439 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 439 D C 0.690 176.963 176.300 -0.044 0.000 1.167 439 D CA 1.734 55.705 54.000 -0.048 0.000 0.656 439 D CB -0.942 39.837 40.800 -0.035 0.000 1.025 439 D HN 1.101 nan 8.370 nan 0.000 0.419 440 G N -0.514 108.253 108.800 -0.054 0.000 2.168 440 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.263 440 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.263 440 G C 0.139 175.044 174.900 0.009 0.000 0.977 440 G CA 0.427 45.504 45.100 -0.039 0.000 0.659 440 G HN 0.449 nan 8.290 nan 0.000 0.533 441 Q N -0.766 119.037 119.800 0.005 0.000 2.293 441 Q HA 0.540 4.880 4.340 -0.000 0.000 0.261 441 Q C -0.726 175.291 176.000 0.029 0.000 0.960 441 Q CA -0.887 54.934 55.803 0.029 0.000 0.882 441 Q CB 1.743 30.481 28.738 -0.000 0.000 1.275 441 Q HN 0.259 nan 8.270 nan 0.000 0.445 442 F N 3.362 123.266 119.950 -0.077 0.000 2.421 442 F HA 0.171 4.698 4.527 -0.000 0.000 0.358 442 F C 0.613 176.344 175.800 -0.116 0.000 1.115 442 F CA -0.460 57.463 58.000 -0.129 0.000 1.160 442 F CB 0.563 39.460 39.000 -0.172 0.000 1.123 442 F HN 0.274 nan 8.300 nan 0.000 0.508 443 V N 4.102 123.541 119.914 -0.792 0.000 2.991 443 V HA 0.524 4.644 4.120 -0.000 0.000 0.355 443 V C 0.751 176.402 176.094 -0.739 0.000 1.384 443 V CA 0.047 62.004 62.300 -0.571 0.000 1.171 443 V CB -0.423 31.215 31.823 -0.307 0.000 1.190 443 V HN 0.830 nan 8.190 nan 0.000 0.540 444 G N 0.606 108.513 108.800 -1.488 0.000 2.636 444 G HA2 0.365 4.325 3.960 -0.000 0.000 0.246 444 G HA3 0.365 4.325 3.960 -0.000 0.000 0.246 444 G C -0.428 174.342 174.900 -0.216 0.000 1.216 444 G CA -0.196 44.381 45.100 -0.872 0.000 0.854 444 G HN 0.628 nan 8.290 nan 0.000 0.572 445 E N 0.410 120.673 120.200 0.105 0.000 2.133 445 E HA 0.220 4.570 4.350 -0.000 0.000 0.274 445 E C -0.107 176.771 176.600 0.463 0.000 0.930 445 E CA -0.643 55.883 56.400 0.210 0.000 0.770 445 E CB 0.608 30.295 29.700 -0.021 0.000 1.104 445 E HN 0.325 nan 8.360 nan 0.000 0.403 446 K N 2.275 122.914 120.400 0.398 0.000 2.489 446 K HA 0.097 4.417 4.320 -0.000 0.000 0.278 446 K C 0.831 177.482 176.600 0.085 0.000 1.000 446 K CA 0.999 57.332 56.287 0.077 0.000 1.012 446 K CB 0.430 32.962 32.500 0.053 0.000 0.903 446 K HN 0.892 nan 8.250 nan 0.000 0.485 447 G N 2.637 111.438 108.800 0.002 0.000 2.184 447 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 447 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 447 G C 0.606 175.632 174.900 0.209 0.000 0.975 447 G CA 0.384 45.535 45.100 0.084 0.000 0.642 447 G HN 0.960 nan 8.290 nan 0.000 0.536 448 W N 1.430 122.769 121.300 0.066 0.000 2.388 448 W HA 0.130 4.790 4.660 -0.000 0.000 0.294 448 W C 1.412 177.982 176.519 0.084 0.000 1.212 448 W CA 0.739 58.132 57.345 0.079 0.000 1.271 448 W CB -0.203 29.323 29.460 0.110 0.000 1.126 448 W HN 0.468 nan 8.180 nan 0.000 0.535 449 G N 2.869 111.733 108.800 0.107 0.000 2.432 449 G HA2 0.106 4.066 3.960 -0.000 0.000 0.239 449 G HA3 0.106 4.066 3.960 -0.000 0.000 0.239 449 G C -0.511 174.372 174.900 -0.028 0.000 1.291 449 G CA -0.105 45.004 45.100 0.014 0.000 0.863 449 G HN -0.062 nan 8.290 nan 0.000 0.560 450 K N 0.463 120.733 120.400 -0.216 0.000 2.350 450 K HA 0.412 4.732 4.320 -0.000 0.000 0.241 450 K C -0.648 175.531 176.600 -0.702 0.000 0.994 450 K CA -1.188 54.913 56.287 -0.309 0.000 0.839 450 K CB 2.405 34.705 32.500 -0.334 0.000 1.244 450 K HN 0.349 nan 8.250 nan 0.000 0.443 451 L N 2.090 122.905 121.223 -0.680 0.000 2.319 451 L HA 0.300 4.640 4.340 -0.000 0.000 0.280 451 L C -0.888 175.679 176.870 -0.505 0.000 1.099 451 L CA 0.039 54.354 54.840 -0.875 0.000 0.828 451 L CB 0.120 41.955 42.059 -0.373 0.000 1.150 451 L HN 0.400 nan 8.230 nan 0.000 0.442 452 L N 6.436 127.355 121.223 -0.506 0.000 2.265 452 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 452 L C 0.301 177.059 176.870 -0.187 0.000 1.058 452 L CA -0.391 54.268 54.840 -0.301 0.000 0.809 452 L CB 0.559 42.445 42.059 -0.287 0.000 1.179 452 L HN 0.606 nan 8.230 nan 0.000 0.429 453 R N 3.100 123.527 120.500 -0.122 0.000 2.368 453 R HA 0.585 4.925 4.340 -0.000 0.000 0.302 453 R C -0.632 175.637 176.300 -0.052 0.000 1.002 453 R CA -0.931 55.133 56.100 -0.059 0.000 0.929 453 R CB 1.558 31.838 30.300 -0.033 0.000 1.073 453 R HN 0.471 nan 8.270 nan 0.000 0.464 454 R N 0.803 121.284 120.500 -0.031 0.000 2.828 454 R HA 0.310 4.650 4.340 -0.000 0.000 0.264 454 R C -0.531 175.759 176.300 -0.017 0.000 1.022 454 R CA -0.688 55.398 56.100 -0.024 0.000 1.021 454 R CB 1.110 31.404 30.300 -0.010 0.000 1.163 454 R HN 0.430 nan 8.270 nan 0.000 0.494 455 E N 1.599 121.788 120.200 -0.019 0.000 2.166 455 E HA 0.337 4.687 4.350 -0.000 0.000 0.275 455 E C -2.236 174.343 176.600 -0.035 0.000 0.941 455 E CA -1.984 54.410 56.400 -0.011 0.000 0.784 455 E CB 1.456 31.155 29.700 -0.003 0.000 1.115 455 E HN 0.309 nan 8.360 nan 0.000 0.399 456 P HA 0.098 nan 4.420 nan 0.000 0.268 456 P C 0.365 177.564 177.300 -0.169 0.000 1.205 456 P CA 0.285 63.296 63.100 -0.148 0.000 0.771 456 P CB 0.393 31.987 31.700 -0.176 0.000 0.858 457 M N -0.474 118.890 119.600 -0.393 0.000 2.215 457 M HA 0.249 4.729 4.480 -0.000 0.000 0.391 457 M C -0.902 175.066 176.300 -0.552 0.000 0.914 457 M CA 0.086 55.153 55.300 -0.388 0.000 1.035 457 M CB 0.638 32.956 32.600 -0.470 0.000 1.944 457 M HN 0.028 nan 8.290 nan 0.000 0.656 458 Y N 1.509 121.591 120.300 -0.363 0.000 2.921 458 Y HA 0.548 5.098 4.550 -0.000 0.000 0.346 458 Y C -0.464 175.231 175.900 -0.341 0.000 1.182 458 Y CA -0.873 57.081 58.100 -0.243 0.000 1.319 458 Y CB -0.059 38.293 38.460 -0.179 0.000 1.403 458 Y HN 0.034 nan 8.280 nan 0.000 0.554 459 F N 0.000 119.987 119.950 0.062 0.000 2.286 459 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 459 F CA 0.000 58.021 58.000 0.035 0.000 1.383 459 F CB 0.000 39.003 39.000 0.005 0.000 1.145 459 F HN 0.000 nan 8.300 nan 0.000 0.574